P53: Prediction of Activity.

P53

By Jawahar Swaminathan and MSD staff at the European Bioinformatics Institute [Public domain], via Wikimedia Commons

P53 DNA binding domain By Jawahar Swaminathan and MSD staff at the European Bioinformatics Institute [Public domain], via Wikimedia Commons

Tumor protein p53, also known as p53cellular tumor antigen p53 (UniProt name), phosphoprotein p53tumor suppressor p53antigen NY-CO-13, or transformation-related protein 53 (TRP53), is any isoform of a protein encoded by homologous genes in various organisms, such as TP53 (humans) and Trp53 (mice). This homolog (originally thought to be, and often spoken of as, a single protein) is crucial in multicellular organisms, where it prevents cancer formation, thus, functions as a tumor suppressor.[5] As such, p53 has been described as “the guardian of the genome” because of its role in conserving stability by preventing genome mutation.[6] Hence TP53 is classified as a tumor suppressor gene.[7][8][9][10][11] (Italics are used to denote the TP53 gene name and distinguish it from the protein it encodes.)

The name p53 was given in 1979 describing the apparent molecular massSDS-PAGE analysis indicates that it is a 53-kilodalton (kDa) protein. However, the actual mass of the full-length p53 protein (p53α) based on the sum of masses of the amino acid residues is only 43.7 kDa. This difference is due to the high number of proline residues in the protein, which slow its migration on SDS-PAGE, thus making it appear heavier than it actually is.[12] In addition to the full-length protein, the human TP53 gene encodes at least 15 protein isoforms, ranging in size from 3.5 to 43.7 kDa. All these p53 proteins are called the p53 isoforms.[5] The TP53 gene is the most frequently mutated gene (>50%) in human cancer, indicating that the TP53 gene plays a crucial role in preventing cancer formation.[5] TP53 gene encodes proteins that bind to DNA and regulate gene expression to prevent mutations of the genome.[13]

p53 has many mechanisms of anticancer function and plays a role in apoptosis, genomic stability, and inhibition of angiogenesis. In its anti-cancer role, p53 works through several mechanisms:

  • It can activate DNA repair proteins when DNA has sustained damage. Thus, it may be an important factor in aging.[32]
  • It can arrest growth by holding the cell cycle at the G1/S regulation point on DNA damage recognition (if it holds the cell here for long enough, the DNA repair proteins will have time to fix the damage and the cell will be allowed to continue the cell cycle).
  • It can initiate apoptosis (i.e., programmed cell death) if DNA damage proves to be irreparable.
  • It is essential for the senescence response to short telomeres.

 p53 pathway: In a normal cell, p53 is inactivated by its negative regulator, mdm2. Upon DNA damage or other stresses, various pathways will lead to the dissociation of the p53 and mdm2 complex. Once activated, p53 will induce a cell cycle arrest to allow either repair and survival of the cell or apoptosis to discard the damaged cell. How p53 makes this choice is currently unknown.

Activated p53 binds DNA and activates expression of several genes including microRNA miR-34a,[33] WAF1/CIP1 encoding for p21 and hundreds of other down-stream genes. p21 (WAF1) binds to the G1S/CDK (CDK4/CDK6CDK2, and CDK1) complexes (molecules important for the G1/S transition in the cell cycle) inhibiting their activity.

Extracted from wikipedia

 

 

qHTS assay for re-activators of p53 using a Luc reporter

National Center for Biotechnology Information. PubChem BioAssay Database; AID=504706, https://pubchem.ncbi.nlm.nih.gov/bioassay/504706 (accessed Apr. 3, 2018).

 

Assay description

The p53 tumor suppressor plays a key role in suppression of tumorigenesis and in human carcinogenesis. It is frequently found inactivated in human cancers, mainly by point mutation. These point mutations are found in a wide variety of human cancers and a majority of them affect the DNA binding domain of the protein. The point mutations either alter native p53 conformation or abolish DNA contact. Additionally, cancer cells with p53 mutations are more resistant to chemo-radiation therapies.

In order to find activators to reactivate this important protein, a cell-based screen for p53-dependent luciferase-reporter expression was developed. A p53-null H1299 lung cancer cell line was stably co-transfected with a temperature sensitive p53 mutant, p53-A138V, and a p53-responsive BP100-luciferase reporter. This cell model has previously been characterized in a gene chip profiling experiment for p53 activation. By lowering the culture temperature from 37 deg C (mutant p53 conformation) to 32 deg C (w.t. p53 conformation), a 30-60 fold increase in activation of luciferase activity is observed. At assay temperate, 37 deg C, basal reporter expression is very low and after the addition of detection reagent, a luminescent read-out is carried out.

NIH Chemical Genomics Center [NCGC]
NIH Molecular Libraries Probe Production Centers Network [MLPCN]

MLPCN Grant: DA031088-01A1
Assay Provider (PI): Yi Sung, University of Michigan at Ann Arbor

 

Assay protocol

5ul of 1000 cells per well are dispensed in all wells except column 4, into white solid-bottom TC-treated Kalypsys plates. The cells are kept in Opti-MEM and supplemented with 10% FBS and dispensed using a Multidrop (Thermo). Then using the Kalypsys pin-tool, 23nl of compounds are pinned. The compounds are starting concentration at 10mM, with 1:5 dilution, 4 points, and the control compound nocodazole is pinned in column 1 at 25mM, 1:3 dilution, in duplicate, 25mM nocodazole is pinned in column 2. Please note, all concentrations are working concentrations. 5ul of 1pM purified luciferase enzyme is dispensed using the Kalypsys dispenser in column 4. Plates are incubated for 24 hrs at 37 deg C, 5% CO2, and 95% humidity. Then 4ul of the detection reagent Amplite (ABD Bioquest) is added using the Kalypsys dispenser. Plates are incubated for 10 min at ambient room temperature and are then read on the ViewLux (Perkin Elmer) using a clear filter for a luminescent read-out.
BioAssay Target
BioAssay Target: 1 of 1 (Protein Target)
Protein Target P53 [Homo sapiens]
Encoding Gene TP53 [GeneID: 7157]

There are about 2000 P53 assays  in the ChEMBL DB. Among all we have chosen the reporter assay described in the data description section: National Center for Biotechnology Information. PubChem BioAssay Database; AID=504706. The assay contains 20k records in the ChEMBL database, corresponding to the active records. Fortunately, records of inactive compounds are also stored in the PubChem DB, which have been incorporated to the compound list to built the predictive models.  There is a total of 300k compounds assayed in the P53 luc reporter assay indicated.

 

P53 assays in the ChEMBL DB ranked by the amount of compounds assayed. Top 13 assays.

 

 

ChEMBL Assay ID Assay Source Assay Type Assay Organism Description Activity Count Reference
CHEMBL1738132 PubChem BioAssays F Homo sapiens PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defin… 20540 CHEMBL1201862
CHEMBL1613992 PubChem BioAssays F Homo sapiens PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissi… 10385 CHEMBL1201862
CHEMBL1613995 PubChem BioAssays F Homo sapiens PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive … 6303 CHEMBL1201862
CHEMBL1614481 PubChem BioAssays F Homo sapiens PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermi… 6208 CHEMBL1201862
CHEMBL1613792 PubChem BioAssays F Homo sapiens PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissi… 3280 CHEMBL1201862
CHEMBL3215097 PubChem BioAssays F PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the p53 signaling pathway. (Class of assay: confirmatory) 3077 CHEMBL1201862
CHEMBL1738694 PubChem BioAssays F Homo sapiens PUBCHEM_BIOASSAY: Acumen qHTS Assay for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells: Sytravon. (Class of assay: confi… 2694 CHEMBL1201862
CHEMBL3214915 PubChem BioAssays F PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the p53 signaling pathway – cell viability. (Class of assay: confirmatory) 1688 CHEMBL1201862
CHEMBL1738637 PubChem BioAssays F Homo sapiens PUBCHEM_BIOASSAY: IN Cell qHTS Assay for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells: Sytravon. (Class of assay: conf… 1307 CHEMBL1201862
CHEMBL2114753 PubChem BioAssays F Homo sapiens PubChem BioAssay. qHTS assay for re-activators of p53 using a Luc reporter: Hit Validation. (Class of assay: confirmatory) 559 CHEMBL1201862

 

 

 

Activity distribution histogram of the P53 luc reporter assay. Inset zooming into the active records.

 

 

 

For these 300k compounds there are 3.6M records in the ChEMBL DB corresponding to more than 200K assays upon more than 5k targets.

Most representative assays carried out with the P53 compounds.

 

 

 

ChEMBL activity score distribution histogram for the 3.6M assays. Inset zooming into the active records.

 

 

 

Many of these compounds have been also tested in growth inhibition assays with tumor cell lines. In the charts below we study the correlation of  the activity enhancing P53 expression vs the activity on each cell line. Note that many drugs inhibit cell growth through mechanisms not involving P53, but most of the molecules with P53 activity also inhibit growth in most tumor cell lines.

Correlation between activity at P53 luc reporter and cell growth inhibition in tumor cell lines (1).

 

Correlation between activity at P53 luc reporter and cell growth inhibition in tumor cell lines (2).

 

 

Calculating R2 and slope for linear regressions performed for all assays, and adding extra variables, as the number of unique molecules per assay and the average potency at target we can select the best correlating targets.

Dual selection of best correlating targets

 

Best correlating targets.

Targets showing best correlations with the enhancement of P53 expression assay
prefNameCountOfEventscountOfUniqueMoleculessloper2target_typeorganismCchemblActivityScoreCabsoluteSlope
Neuronal acetylcholine receptor; alpha2/beta2283-1.99194627116590.68093664758539PROTEIN COMPLEXHomo sapiens, Rattus norvegicus8.08714285714281.9919462711659
Yersinia pestis225-0.970460454495150.65723874046743ORGANISMYersinia pestis5.63106133214010.97046045449515
GABA-A receptor; alpha-6/beta-3/gamma-21851.1801575944380.73561690979704PROTEIN COMPLEXHomo sapiens6.71047979088011.180157594438
Cholecystokinin receptor1641.60326795356290.57841168386489PROTEIN FAMILYHomo sapiens, Rattus norvegicus4.958751.6032679535629
BHK-2117120.67915908194060.72798970384539CELL-LINECricetulus griseus5.09277735294120.6791590819406
Cytochrome P450 2A574-0.529602678773750.77395217932381SINGLE PROTEINMus musculus5.23340286085940.52960267877375
Col219150.52024540510210.73623941631513CELL-LINEHomo sapiens5.40597956503490.5202454051021
WI-38 VA131340.463879376360180.63214138240056CELL-LINEHomo sapiens7.23477484615380.46387937636018
Plasmodium falciparum D6881.28977882811720.62294955990161ORGANISMPlasmodium falciparum D66.00345551.2897788281172
NCI-H166615150.67093042803680.6247410134345CELL-LINEHomo sapiens5.0372334839320.6709304280368
Sigma 2 receptor308-1.55277705238330.76671924587314UNKNOWNNotRecorded7.4181.5527770523833
CHO-AA81591.40645248209890.64661057001673CELL-LINECricetulus griseus5.10615806666671.4064524820989
Leukotriene B4 receptor 1940.69193351244270.73956478016104SINGLE PROTEINHomo sapiens, Mus musculus, Rattus norvegicus6.98527866666670.6919335124427
20081590.827934731979930.71656774107575CELL-LINEHomo sapiens5.17354260.82793473197993
J774.21260.620111082922390.62748284405509CELL-LINENotRecorded6.62364066288830.62011108292239
Arginase64-0.49715041788840.86181720580406SINGLE PROTEINLeishmania amazonensis5.54166666666670.4971504178884
CV-1770.637617326956510.62690491683738CELL-LINEChlorocebus aethiops5.1538250.63761732695651
YOSHIDA440.601509734201290.60574764230379CELL-LINERattus norvegicus6.4445120.60150973420129
1A9/ptx-10740.435089774389930.89147812599399CELL-LINEHomo sapiens5.63347257142860.43508977438993
Aspergillus oryzae1540.709737716307820.80624536987171ORGANISMAspergillus oryzae5.00229840.70973771630782
Trametes versicolor440.880260131062660.55792481431984ORGANISMTrametes versicolor5.1360470.88026013106266
Epoxide hydrolase 124140.818464762517240.6797777122813SINGLE PROTEINHomo sapiens, Mus musculus, Rattus norvegicus6.2003836250.81846476251724
Herpes simplex virus (type 1 / strain F)85-1.44495586222480.8023231333661ORGANISMHerpes simplex virus (type 1 / strain F)5.456050751.4449558622248
Fatty acid binding protein intestinal550.514842026293180.81576521587584SINGLE PROTEINHomo sapiens4.9180.51484202629318
Monoclonal antibody (mAb)1461.36197902835120.72244766258702UNKNOWNNotRecorded5.27785714285711.3619790283512
Brain adenylate cyclase 1750.633884647010990.62676353182922SINGLE PROTEINHomo sapiens5.27009428571430.63388464701099
Cell line1552.21940763493270.60893063445684CELL-LINEHomo sapiens6.62671922.2194076349327
Capnocytophaga ochracea44-1.5295232990090.94300960988513ORGANISMCapnocytophaga ochracea5.77995351.529523299009
Lactobacillus plantarum137-1.15207932707790.64886052947487ORGANISMLactobacillus plantarum5.06260984615391.1520793270779
Metabotropic glutamate receptor 1540.696126343236960.83512692337511SINGLE PROTEINHomo sapiens, Rattus norvegicus5.0180.69612634323696
Phosphodiesterase 4D1150.813365012848520.93512399568661SINGLE PROTEINHomo sapiens6.02513490909090.81336501284852
SCC-71260.711828202714740.65182834073058CELL-LINEMus musculus5.43938991666670.71182820271474
CCRF-HSB-2940.667438991422950.94897260054745CELL-LINEHomo sapiens6.09749955555560.66743899142295
C-C chemokine receptor type 8851.22507752986140.88405013972394SINGLE PROTEINHomo sapiens5.0251.2250775298614
Solute carrier organic anion transporter family member 1C1650.99275604525220.75197767620267SINGLE PROTEINHomo sapiens, Mus musculus5.63346216666670.9927560452522
CpG DNA methylase770.735709056379850.72620334667934SINGLE PROTEINSpiroplasma monobiae6.81857142857140.73570905637985
Bipolaris maydis540.564267127481580.804923180736ORGANISMCochliobolus heterostrophus5.71471640.56426712748158
Anopheles stephensi541.66070789676190.87572195360614ORGANISMAnopheles stephensi5.72759321.6607078967619
UDP-galactose 4-epimerase44-1.0315872000660.57251908396947SINGLE PROTEINTrypanosoma brucei5.3751.031587200066
Baculoviral IAP repeat-containing protein 2332.89382579699680.98409674480245SINGLE PROTEINHomo sapiens8.02666666666672.8938257969968
The table is composed of targets selected as depicted in the dual selection chart. Slope>0.4 and R2>0.57 in more than 3 or 4 distinct molecules having a potency score greater than 5.

For model evaluation, data have been splitted in validation and test sets The validation set has been labelled for classification (Binary and multiple) and regression and used to generate the model. The test set is tested against the model and the predictions compared to the previously hidden activity columns. Accuracy of predictions is then assessed by the classical machine learning evaluation parameters in the charts below.

Validations set are passed through decision trees (Rpart: binary classification) random forests (classification and regression), and Naive Bayes (binary and multiple classification) algorithms. Each algorithm is tested against different combinations of variables: RPart is used with all possible variables, while Naive bayes is tested against a reduced set of variables and all variables (using classifiers from e1071-default- and NaiveBayes libraries). For each combination of classification algorithm and variable set, a confusion matrix and a bar diagram with most meaningful statistical quality descriptors is charted below. If regression, there is a correlation plot instead.

 

 

Confusion matrixes for classification algorithms. If there is no indication, NB uses e1071 library. NBLib refers to the naivebayes library.

 

Statisticalqualifiers for each algorithm. If there is no indication, NB uses e1071 library. NB package refers to the naivebayes library.

 

 

Random forest regression prediction compared to P53 actual values.

 

As a result of this evaluation, the random forest classifier will be the core predictor on the whole ChEMBL DB. NB classifiers provide a very high false positives rate and will be discarded. The random forest regression trends to underestimate potency for less potent compounds in particular, but despite this alert , it is still a valid predictor and shows an almost null population in the false positives section. The decision tree classifier will be employed to add elements to the random forest selection as it is the only classifier that uses the whole set of variables.

Selection of active compounds.

We use a panel where predictions through different models are interactively compared to allow quality control of the selection.   As most compounds include multiple experimental events recorded in the database, and there is a prediction for each event, we need to calculate an index of activity for each compound. For regressions, this is the average P53 score (combinedP53Score), which uses actual values when they exist, and predictions when they don’t. Classification will use the ratio between the number of  times a compound has been predicted active vs the total number of events (countRatio). In this example we will use binomial random forests and Rpart classification.

Left chart in the dashboard below visualizes the random forests binomial countRatio for each unique molecule-target pair vs the number of occasions that this pair has a result in the DB. Marking the most active (either actual or predicted) in a convenient number of occasions in this chart causes the marked compounds to appear in the top right plot that compares the average P53 potency (actual and predicted) with the number of records for each molecule. Marking the desired compounds in this plot raises the down right chart with the Rpart classification countRatio.

Selection of active compounds may be as stringent or inclusive as we want to make it by applying the desired thresholds to selections performed on each dashboard section.

 

Compound selection dashboard.

 

Correlation with anti tumor activity.

In the ChEMBL DB there are 73 cell growth screens carried out on tumor cell lines with 40k records each. Next two plots compare the predicted and actual P53 scores with the chemblScores for each anti-tumor screen. It can be observed the existence of a population of compounds whose activity in the P53 reporter assay correlates with inhibition of cell growth in tumor cell lines.

Correlation between activity enhancing P53 expression and inhibition of tumor cell lines growth. Actual and predicted values.


Correlation between activity enhancing P53 expression and inhibition of tumor cell lines growth. Actual values.

 

Most potent P53 Compounds

molNamekindOfValueCombinedP53ScoreRPartCountRatioRFCountRatiototalCountCombinedBrCaScorekindOfBrCaScorecanonical_smilesmolregno
1378152actual8.6777807050.8550724640.985507246695.186983152predictedCC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)N)C1.OS(=O)(=O)O1378152
1674039actual8.6197887580.75142.1425625predictedC[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@H](C(C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)\C=C\C=C\C=C\C=C\CC\C=C\C=C\[C@H](C)[C@@H](O)[C@H]1C)O2)C(=O)O1674039
DOCETAXEL HYDRATEactual8.4726934730.93072955113578.618285714actualO.O.O.CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C1927101
45813predicted8.4726934731147.563571429predictedCC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C(C)(C)C)c6ccccc6)C(=C1C5(C)C)C45813
111886predicted8.4726934731118.618285714predictedCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C111886
169334predicted8.4726934731118.618285714predictedCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](OC(=O)NC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C169334
462850predicted8.4275595121113.820014205predictedCC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@H]1O[C@H]5CC[C@@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C8[C@@H]9CC(C)(C)CC[C@@]9([C@H](O)C[C@@]78C)C(=O)O[C@@H]%10O[C@H](COC(=O)C)[C@@H](O)[C@H](O[C@@H]%11OC[C@@H](O)[C@H](O)[C@H]%11O)[C@H]%10O[C@@H]%12OC[C@@H](O)[C@H](O[C@@H]%13OC[C@](O)(CO)[C@H]%13O)[C@H]%12O)C5(C)C462850
462854predicted8.4275595121113.820014205predictedCC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@H]1O[C@H]5CC[C@@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C8[C@@H]9CC(C)(C)CC[C@@]9([C@H](O)C[C@@]78C)C(=O)O[C@@H]%10O[C@H](COC(=O)C)[C@@H](O)[C@H](O[C@@H]%11OC[C@@H](O)[C@H](O)[C@H]%11O)[C@H]%10O[C@@H]%12OC[C@@H](O)[C@H](O[C@@H]%13OC[C@](O)(CO)[C@H]%13O)[C@H]%12O)C5(C)C462854
481271predicted8.4275595121123.70328125predictedC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C6=CC[C@@H]7[C@@]8(C)CC[C@H](O[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H]%10O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]6(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12O)[C@H]1O481271
610889predicted8.4275595121113.820014205predictedC[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CN(CC\C=C\CCCCCCN(CC(=O)N[C@@H](CCC(=O)O)C(=O)N)C(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)[C@H](C)NC1=O)C(=O)[C@@H]5CCCN5C(=O)CCCCNC(=S)Nc6ccc7C(=O)OC8(c9ccc(O)cc9Oc%10cc(O)ccc8%10)c7c6610889
363750predicted8.4221801831113.305875predictedCC[C@@]1(OC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4N=C(N)NC(=O)c4n3)cc2)C(=O)O)C(=O)O)C(=O)OCC5=C1C=C6N(Cc7cc8ccccc8nc67)C5=O363750
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1204111actual8.1135092750.9473684210.921052632382.722190064predictedCCN(Cc1c(F)cccc1Cl)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]1204111
1349800predicted8.1010711740.6153.829567634predictedCO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H](OC)[C@@H](C)O5)[C@H](OC(=O)C)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@H](O[C@H]7C[C@H](O[C@H]8C[C@@](C)(O)[C@@H](OC(=O)C)[C@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)OC(=O)CCCCC(=O)OC=C1349800
81416predicted8.0757207141146.6781875predictedCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccc(Cl)cc6)c7ccccc7)C(=C1C5(C)C)C81416
113038predicted8.0757207141117.212predictedCC(=O)O[C@H]1[C@@H]2[C@@]3(COC3C[C@H](O)[C@@]2(C)C(=O)[C@H](OC(=O)C)C4=C(C)[C@H](C[C@]1(O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c5ccccc5)c6ccccc6)OC(=O)c7ccccc7113038
PACLITAXELactual8.0757207140.888061494141637.212actualCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C8062
142808actual8.0757207140.9539789070.96836049910436.0115predictedCC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1142808
150664predicted8.0757207140.5124.910919643predictedCC(=C)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C150664
278772predicted8.0757207141116.6781875predictedCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)[C@H](F)[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C278772
278060predicted8.0757207141114.910919643predictedCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)[C@H](Cl)[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C278060
278203predicted8.0757207141114.910919643predictedCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)[C@H](Br)[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C278203
444851predicted8.0757207141117.212predictedCC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C444851
506133predicted8.0757207141116.61175predictedCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](O)C(=O)[C@]13C)C5(C)C)C506133
1440738predicted8.0757207141126.0115predictedCC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(F)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C11440738
90697predicted8.0757207141116.61175predictedCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C90697
276540predicted8.0757207141117.212predictedCC(=O)OC1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)CC(OC(=O)C(O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C276540
508005predicted8.0516697881112.33321875predictedC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C6=CC[C@@H]7[C@@]8(C)CC[C@H](O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)C(=O)O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]6(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O508005
614640predicted8.0428184141113.70328125predictedCC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N614640
519315predicted8.0257203181125.28284375predictedCC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(SC)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC)C1519315
519316predicted8.0257203181125.34725predictedCCSc1ccc2[nH]c3c(CCN4C[C@H](C[C@@](O)(CC)C4)C[C@]3(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC)c2c1519316
409639predicted8.0081566790.8888888890.88888888994.662431101predictedCOc1ccc2c(c1)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)CCC(=O)O[C@H]([C@@H](NC(=O)c4ccccc4)c5ccccc5)C(=O)O[C@H]6C[C@@]7(O)[C@@H](OC(=O)c8ccccc8)[C@@H]9[C@@]%10(CO[C@@H]%10C[C@H](O)[C@@]9(C)C(=O)[C@H](OC(=O)C)C(=C6C)C7(C)C)OC(=O)C409639
90617predicted8.005460251114.154428571predictedCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)\C=C\c6ccc(cc6)C(=O)c7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C90617
90373predicted8.005460251124.154428571predictedCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](O)C(=C([C@@H](OC(=O)\C=C\c6ccc(cc6)C(=O)c7ccccc7)C3=O)C5(C)C)C90373
493099actual7.9946804420.91709.658875predictedCOc1cc2c(CCN[C@]23CS[C@H]4[C@H]5[C@@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](O)N5[C@@H](COC3=O)c8c9OCOc9c(C)c(OC(=O)C)c48)cc1O493099
1441803predicted7.9897351140.51103.336378125predictedCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)NCc6ccc(CN7[C@@H]8CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC[C@H](NC8=O)C7=O)cc6)[C@@H](NC(=O)c9ccccc9)c%10ccccc%10)C(=C1C5(C)C)C1441803
1441804predicted7.9897351140.51103.336378125predictedCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)NCc6ccc(CN7[C@H]8CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC[C@@H](NC8=O)C7=O)cc6)[C@@H](NC(=O)c9ccccc9)c%10ccccc%10)C(=C1C5(C)C)C1441804
409637predicted7.9780789720.8888888890.88888888993.425952307predictedCOC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC(=O)CCC(=O)O[C@H]([C@@H](NC(=O)c4ccccc4)c5ccccc5)C(=O)O[C@H]6C[C@@]7(O)[C@@H](OC(=O)c8ccccc8)[C@@H]9[C@@]%10(CO[C@@H]%10C[C@H](O)[C@@]9(C)C(=O)[C@H](OC(=O)C)C(=C6C)C7(C)C)OC(=O)C)c(OC)c23)NC(=O)C409637
150881predicted7.9740734120.5127.2025predictedCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(O)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C150881
409632predicted7.9609999060.80.9103.201086875predictedCOc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Nc4ccc(cc4)C(=O)NCCC(=O)O[C@H]([C@@H](NC(=O)c5ccccc5)c6ccccc6)C(=O)O[C@H]7C[C@@]8(O)[C@@H](OC(=O)c9ccccc9)[C@@H]%10[C@@]%11(CO[C@@H]%11C[C@H](O)[C@@]%10(C)C(=O)[C@H](OC(=O)C)C(=C7C)C8(C)C)OC(=O)C)c%12cc%13OCOc%13cc2%12409632
150632predicted7.949839610.666666667136.8875predictedCC(=CC(NC(=O)c1ccccc1)[C@@H](O)C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)C5[C@@]6(CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(=O)C)C(=C2C)C3(C)C)OC(=O)C7CC7)C150632
598417predicted7.9477845180.5123.48227846predictedCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCC(=O)N[C@@H](CCNC(=O)c3cc(NC(=O)c4nc(NC(=O)c5cc(NC(=O)c6nc(NC(=O)C)cn6C)cn5C)cn4C)cn3C)C(=O)Nc7cn(C)c(n7)C(=O)Nc8cc(C(=O)Nc9ccc%10[nH]c(cc%10c9)C(=O)N%11CC(CCl)c%12c%11cc(O)c%13ccccc%12%13)n(C)c8)n(C)c2)n(C)c1598417
598418predicted7.9477845180.5123.620796875predictedCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCC(=O)N[C@@H](CCNC(=O)c3cc(NC(=O)c4nc(NC(=O)CCNC(=O)c5nc(NC(=O)C)cn5C)cn4C)cn3C)C(=O)Nc6cn(C)c(n6)C(=O)Nc7cc(C(=O)Nc8ccc9[nH]c(cc9c8)C(=O)N%10CC(CCl)c%11c%10cc(O)c%12ccccc%11%12)n(C)c7)n(C)c2)n(C)c1598418
409633predicted7.9474370070.7777777780.88888888993.167766121predictedCOc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Nc4ccc(cc4)C(=O)NCCCC(=O)O[C@H]([C@@H](NC(=O)c5ccccc5)c6ccccc6)C(=O)O[C@H]7C[C@@]8(O)[C@@H](OC(=O)c9ccccc9)[C@@H]%10[C@@]%11(CO[C@@H]%11C[C@H](O)[C@@]%10(C)C(=O)[C@H](OC(=O)C)C(=C7C)C8(C)C)OC(=O)C)c%12cc%13OCOc%13cc2%12409633
421211actual7.9430951490.9853801170.9941520473426.34299418predictedC[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)C6=COC(=O)C=C6)[C@H](O)[C@H](O)[C@H]1O421211
46373predicted7.9301612491118.050209879predictedC[Si](C)(C)c1cccc(\C=C\c2ccc(cc2)C(=O)O)c146373
46257predicted7.9301612491118.050209879predictedC[Si](C)(C)c1cc(cc(c1)[Si](C)(C)C)C(=O)\C=C\c2ccc(cc2)C(=O)O46257
238679predicted7.9301612491118.050209879predictedCCN(CC)CCN1Nc2c3cc(O[Si](C)(C)C(C)(C)C)ccc3nc4c(ccc1c24)[N+](=O)[O-].CS(=O)(=O)O238679
1731978predicted7.9301612491118.050209879predictedCC(C)O[Si](OC(C)C)(OC(C)C)O[C@H]([C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)C[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]5[C@@]6(CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](O)C(=C2C)C3(C)C)OC(=O)C1731978
68435predicted7.9301612491118.050209879predicted68435
46222predicted7.9301612491118.050209879predicted46222
BORTEZOMIBactual7.9253904440.9128787880.80681818213208.15325actualCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O187372
1731976predicted7.9070336491118.050209879predictedCCO[Si](OCC)(OCC)O[C@H]([C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)C[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]5[C@@]6(CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](O)C(=C2C)C3(C)C)OC(=O)C1731976
462534predicted7.9003780431154.454633523predictedCCC(C)C(=O)O[C@H]1[C@H](OC(=O)\C=C(/C)\CCC=C(C)C)C(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](OC(=O)C)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]12CO462534
71516predicted7.883301730.8449916060.95747062117876.148457942predictedCC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C171516
VINBLASTINE SULFATEactual7.8757191290.7704402520.930817613186.177424241predictedCC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1.OS(=O)(=O)O355917
154993predicted7.8740198091127.10625predictedCC(=O)O[C@@H]1C2C(=C(C[C@@](O)([C@@H](OC(=O)c3ccccc3)C4[C@@](C)(C=CC5OC[C@@]45OC(=O)C)C1=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c6ccccc6)C154993
68877predicted7.8619640781118.050209879predictedNc1nc([SeH])c2[nH]cnc2n168877
194328predicted7.8619640781128.050209879predictedCCN(CC)CCN1Nc2c3cc(O[Si](C)(C)C(C)(C)C)ccc3nc4c(ccc1c24)[N+](=O)[O-]194328
1731966predicted7.8619640781118.050209879predictedCC(C)O[Si](OC(C)C)(OC(C)C)O[C@H]([C@@H](NC(=O)c1ccccc1)c2ccccc2)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]6[C@@]7(CO[C@@H]7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(=O)C)C(=C3C)C4(C)C)OC(=O)C1731966
45921predicted7.8619640781118.050209879predictedC[Si](C)(C)c1cc(cc(c1)[Si](C)(C)C)C(=O)Nc2ccc(cc2)C(=O)O45921
1731964predicted7.8619640781118.050209879predictedCCO[Si](OCC)(OCC)O[C@H]([C@@H](NC(=O)c1ccccc1)c2ccccc2)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]6[C@@]7(CO[C@@H]7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(=O)C)C(=C3C)C4(C)C)OC(=O)C1731964
1731965predicted7.8619640781118.050209879predictedCCCCCCCCO[Si](OCCCCCCCC)(OCCCCCCCC)O[C@H]([C@@H](NC(=O)c1ccccc1)c2ccccc2)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@H]6[C@@](C)([C@@H](O)C[C@H]7OC[C@@]67OC(=O)C)C(=O)[C@H](OC(=O)C)C(=C3C)C4(C)C1731965
1731977predicted7.8619640781118.050209879predictedCCCCCCCCO[Si](OCCCCCCCC)(OCCCCCCCC)O[C@H]([C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)C[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@H]5[C@@](C)([C@@H](O)C[C@H]6OC[C@@]56OC(=O)C)C(=O)[C@H](O)C(=C2C)C3(C)C1731977
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150505predicted7.850596420.5126.121575893predictedCCCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C150505
1736413predicted7.84644780510.982758621588.230635622predictedCC(C)C[C@H](NC(=O)[C@H](CCC(=O)NCC(COCc1ccccc1)COCc2ccccc2)NC(=O)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O31736413
1736415predicted7.84644780510.982758621588.230635622predictedCC(C)C[C@H](NC(=O)[C@H](CCC(=O)NCCCC(COCc1ccccc1)COCc2ccccc2)NC(=O)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O31736415
1736410predicted7.84591889510.982758621587.808455819predictedCC(C)C[C@H](NC(=O)[C@H](CC(=O)NCC(COCc1ccccc1)COCc2ccccc2)NC(=O)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O31736410
1736412predicted7.84591889510.982758621588.15325predictedCC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCCC(COCc1ccccc1)COCc2ccccc2)NC(=O)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O31736412
1736417predicted7.84591889510.982758621588.230635622predictedCC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc2ccccc2)NC(=O)c3ccccc3)B4O[C@@H]5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O41736417
1736418predicted7.84591889510.982758621588.097992996predictedCC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc2ccccc2)NC(=O)c3cnccn3)B4O[C@@H]5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O41736418
1736414predicted7.84139191810.982758621588.220061864predictedCC(C)C[C@H](NC(=O)[C@H](CCC(=O)NCCC(COCc1ccccc1)COCc2ccccc2)NC(=O)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O31736414
1736416predicted7.84139191810.982758621588.087419237predictedCC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc2ccccc2)NC(=O)c3cc(Cl)ccc3Cl)B4O[C@@H]5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O41736416
1736419predicted7.84139191810.982758621588.220061864predictedCC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc2ccccc2)NC(=O)c3cccc(n3)c4ccccc4)B5O[C@@H]6C[C@@H]7C[C@@H](C7(C)C)[C@]6(C)O51736419
1736420predicted7.84139191810.982758621588.156115493predictedCNC(=O)C[C@H](NC(=O)C)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O11736420
1441806predicted7.8400691850.51103.013048884predictedCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)NCc6ccc(CN7[C@@H]8CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H](NC8=O)C7=O)cc6)[C@@H](NC(=O)c9ccccc9)c%10ccccc%10)C(=C1C5(C)C)C1441806
1546837predicted7.8347285110.85714285773.380282482predictedCC(C)[C@@H]1NC(=O)[C@@H](NC(=O)C2=C(N)C(=O)C(=C3Oc4c(C)c(OC[C@H]5CO5)cc(C(=O)N[C@H]6[C@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]7CCCN7C(=O)[C@@H](NC6=O)C(C)C)c4N=C23)C)[C@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]8CCCN8C1=O1546837
346569predicted7.8193051590.75143.504578125predictedCSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CC(N)CSC1CC(=O)N(CCC(=O)O[C@H]([C@@H](NC(=O)c2ccccc2)c3ccccc3)C(=O)O[C@@H]4C(=CC5[C@@H](OC(=O)C)C(=O)[C@]6(C)[C@@H](O)C[C@H]7OC[C@@]7(OC(=O)C)[C@H]6[C@H](OC(=O)c8ccccc8)[C@@]4(O)C5(C)C)C)C1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc9c[nH]c%10ccccc9%10)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N346569
409638predicted7.7996850780.8888888890.88888888993.408544816predictedCOc1cc2CC[C@H](NC(=O)C)C3=CC(=O)C(=CC=C3c2c(OC)c1OC(=O)CCC(=O)O[C@H]([C@@H](NC(=O)c4ccccc4)c5ccccc5)C(=O)O[C@H]6C[C@@]7(O)[C@@H](OC(=O)c8ccccc8)[C@@H]9[C@@]%10(CO[C@@H]%10C[C@H](O)[C@@]9(C)C(=O)[C@H](OC(=O)C)C(=C6C)C7(C)C)OC(=O)C)SC409638
1673296actual7.7958800170.8333333330.83333333362.433049107predictedCC(C)(c1ccccc1)c2ccccc21673296
409635predicted7.793484310.80.9103.120127002predictedCC[C@@]1(O)C(=O)OCN2C(=O)C3=C(C=C12)c4nc5ccccc5c(CNCCC(=O)O[C@H]([C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=O)O[C@H]8C[C@@]9(O)[C@@H](OC(=O)c%10ccccc%10)[C@@H]%11[C@@]%12(CO[C@@H]%12C[C@H](O)[C@@]%11(C)C(=O)[C@H](OC(=O)C)C(=C8C)C9(C)C)OC(=O)C)c4C3409635
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1818197predicted7.7704539721117.077821429predictedCO[C@H]1C[C@H](C)CC2=C(NCC3CCN(CC3)C(=O)c4ccccc4O)C(=O)C=C(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1O)\C)\C)C2=O1818197
1736422predicted7.76402703410.95208.377668304predictedCC(C)C[C@H](NC(=O)[C@H](CC(=O)NCC(COCc1ccccc1)COCc2ccccc2)NC(=O)C)B(O)O1736422
871853actual7.7258421510.7058823530.941176471172.053658088predictedNC(CSCC(=O)O)C(=O)O871853
379514actual7.7144426910.61718750.9843751282.610090318predictedCC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2ccc(cc2)C(C)(C)C379514
70146predicted7.7139964151155.997008929predictedCN1CC[C@@]23c4c5CC1[C@@]2(CCC(=O)[C@]3(C)Oc4c(O)cc5)NC(=O)CSSCC(=O)N[C@]67CCC(=O)[C@]8(C)Oc9c(O)ccc%10CC6N(C)CC[C@@]78c9%1070146
DIGITOXINactual7.6691315080.8043844860.9932546375937.398125actualC[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C419508
591284predicted7.66424783110.916666667128.15325predictedC[Si](C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c2ccc(cc2)C(F)(F)F591284
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TAZOBACTAM SODIUMactual7.6252516540.8785046730.9719626171072.657752587predicted[Na+].C[C@]1(Cn2ccnn2)[C@@H](N3[C@@H](CC3=O)S1(=O)=O)C(=O)[O-]373856
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424123predicted7.5954797291125.797171086predicted[Na+].CCCCOc1ccc(cc1)c2ccc(cc2)c3ccc(cc3)C(=O)N[C@@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)C(NC4=O)[C@@H](C)O)[C@H](O)[C@@H](O)c7ccc(O)c(OS(=O)(=O)[O-])c7)[C@H](O)CC(=O)N424123
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1736411predicted7.5345311850.9770114940.931034483877.650918262predictedCC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc2ccccc2)NC(=O)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O31736411
1493647predicted7.5137835251118.15325predicted[Zn+2].[Zn+2].[Zn+2].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-]1493647
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179031predicted7.5137835251128.15325predicted179031
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522225predicted7.18607266510.909090909117.829690688predictedCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]2CCCc3ccccc23)B(O)O522225
1339256predicted7.1854908260.857142857177.541059774predictedCOC(=O)CN.COC(=O)CN.COc1ccc(\C=C/c2cc(I)c(OC)c(OC)c2)cc1OP(=O)(O)O1339256
1526248predicted7.1777938461112predictedCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O1526248
1529322predicted7.1758453860.5144.748842188predictedCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1529322
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1603269predicted7.1738969271123.34545predictedCNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](Cc4ccccc4)C(=O)N1603269
261757predicted7.1727773211126.599020833predictedCOc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(NC(=O)c6cccc(c6)N7C(=O)C=CC7=O)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)C261757
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519314predicted7.1558458541126.34853125predictedCC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(cc34)C#N)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC)C1519314
47246predicted7.1532564551117.831964374predictedC[Si](C)(C)c1cccc(c1)C(=O)\C=C\c2ccc(cc2)C(=O)O47246
46712predicted7.1532564551117.962130011predictedC[Si](C)(C)c1cc(NC(=O)c2ccc(cc2)C(=O)O)cc(c1)[Si](C)(C)C46712
112382predicted7.1532564551117.831964374predictedCC(=O)O[C@H]1C(=O)[C@]2(C)C(C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)O[Si](C)(C)C112382
1512506predicted7.1532564551117.831964374predictedCC[Si](C)(C)c1ccc(O)cc11512506
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46260predicted7.1532564551117.831964374predicted46260
1168287predicted7.1465168641115.3334375predictedCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B2OC(=O)CC(CC(=O)O)(O2)C(=O)O1168287
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73948actual7.1249387370.9354838710.903225806313.323738479predictedFc1ccccc1C2=N[C@H](NC(=O)c3cc4ccccc4[nH]3)C(=O)N5CCc6cccc2c5673948
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1537236actual7.1249387370.7272727271113.025463474predicted[Br-].C[N@+]12CCCC[C@@H]1CCC(=C(c3cccs3)c4cccs4)C21537236
1526311predicted7.1177148541123.305875predictedCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]3[C@@H]2O)O[C@@H](C)[C@H](O[C@@H]5O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](O)[C@H]5O)[C@H]1O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O1526311
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519265predicted7.1058454581126.58584375predictedCC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(cc34)C(=O)OC)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC)C1519265
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11929predicted7.0559454840.5128.00529869predicted11929
16829predicted7.0559454840.5128.00529869predicted16829
51961actual7.0541487760.8820960714583.268724074predictedCOC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]151961
134780predicted7.0507771230.833333333164.112461682predictedNCCCCC(CC(=O)N)NC(=O)CC(CCCCN)NC(=O)CC(CCCCN)NC(=O)CC(CCCCN)NC(=O)CC(CCCCN)NC(=O)CC(CCCCN)NC(=O)CC(CCCCN)NC(=O)COCCOCCNC(=O)c1ccccc1C2c3ccc(O)cc3Oc4cc(O)ccc24134780
366736predicted7.03717568810.882352941176.268263393predictedCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)CCC=C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7cccc(OCC=C)c7)C(=C1C5(C)C)C366736
10544actual7.0250280060.8214285710.946428571562predictedOC(=O)Cc1cccc2ccccc1210544
DASATINIBactual7.0250280060.9705391880.98832684817995.156301077predictedCc1nc(Nc2ncc(s2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4361469
418097actual7.0250280060.7333333330.888888889452.677786615predictedOC(=O)Cn1c(cc2ccccc12)C(=O)Nc3nc(cs3)c4ccccc4Cl418097
674514actual7.0250280060.864406781593.820717388predicted[Na+].COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC(=O)[O-])c1c2ccc(F)cc2)C(C)C674514
1941713predicted7.0250280061112predicted[K+].[O-]C(=O)Cc1cccc2ccccc121941713
409644predicted7.0214326490.8888888890.88888888993.514027778predictedCOc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](\N=C\c4ccc(cc4)C(=O)O[C@H]5C[C@H]6OC[C@@]6(OC(=O)C)[C@H]7[C@H](OC(=O)c8ccccc8)[C@]9(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c%10ccccc%10)c%11ccccc%11)C(=C([C@@H](OC(=O)C)C(=O)[C@]57C)C9(C)C)C)c%12cc%13OCOc%13cc2%12409644
355208predicted7.0181494781166.77990625predictedCC(N(c1cc(F)c(OCC(=O)NCCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1F)S(=O)(=O)c4ccc(Cl)cc4)c5ccc(cc5OCCCN6CCCC6)C(=O)c7ccccc7355208
355209predicted7.0181494781166.82710625predictedCC(N(c1cc(F)c(OCC(=O)NCCCCCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1F)S(=O)(=O)c4ccc(Cl)cc4)c5ccc(cc5OCCCN6CCCC6)C(=O)c7ccccc7355209
355210predicted7.0181494781166.77990625predictedCC(N(c1cc(F)ccc1F)S(=O)(=O)c2ccc(Cl)cc2)c3ccc(cc3OCCCN4CCCC4)C(=O)c5ccc(COC(=O)NCCCCCNC(=O)CCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67)cc5355210
355277predicted7.0181494781166.77990625predictedCC(N(c1cc(F)ccc1F)S(=O)(=O)c2ccc(Cl)cc2)c3ccc(cc3OCCCN4CCCC4)C(=O)c5ccc(COC(=O)NCCCCCCCCNC(=O)CCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67)cc5355277
346568predicted7.0165326360.75143.960490792predictedCC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CC(N)CSC1CC(=O)N(CCC(=O)O[C@H]([C@@H](NC(=O)c2ccccc2)c3ccccc3)C(=O)O[C@@H]4C(=CC5[C@@H](OC(=O)C)C(=O)[C@]6(C)[C@@H](O)C[C@H]7OC[C@@]7(OC(=O)C)[C@H]6[C@H](OC(=O)c8ccccc8)[C@@]4(O)C5(C)C)C)C1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc9c[nH]c%10ccccc9%10)C(=O)N[C@@H](Cc%11ccccc%11)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc%12c[nH]c%13ccccc%12%13)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N346568
481513predicted7.0162674251135.1329116predictedCO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](OC(=O)\C=C\c5ccccc5)[C@]6(C)[C@](O)(CC[C@]6(O)[C@]4(O)CC=C3C2)C(=O)C)O[C@H](C)[C@H]1O[C@H]7C[C@H](OC)[C@H](O[C@H]8C[C@H](OC)[C@H](O[C@@H]9O[C@H](C)[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](OC)[C@H]9O)[C@@H](C)O8)[C@@H](C)O7481513
380961predicted7.0121129181125.008625predictedCCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)(CNC(=O)[C@H]8CNC(=O)O8)[C@H](OC(=O)C)[C@]9(CC)C=CCN%10CC[C@]67[C@H]9%10)C1380961
519257predicted7.0121128411126.8376875predictedCC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(cc34)c5nccs5)[C@@](C2)(C(=O)OC)c6cc7c(cc6OC)N(C)[C@H]8[C@](O)([C@H](OC(=O)C)[C@]9(CC)CC=CN%10CC[C@]78[C@H]9%10)C(=O)OC)C1519257
612283predicted7.0077027311112predictedCOc1ccc(C[C@@H]2NC(=O)CNC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC2=O)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N5CC[C@H](O)[C@H]5C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]6CCC(=O)N6)C(C)C)C(=O)N3)C(=O)O)c(OC)c1612283
612284predicted7.0077027311112predictedCOc1ccc(C[C@H]2CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4[C@@H](O)CCN4C(=O)[C@H](Cc5cnc[nH]5)NC3=O)C(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]6CCC(=O)N6)C(C)C)C(=O)NCC(=O)N2)cc1612284
612285predicted7.0077027311112predictedCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N5CC[C@H](O)[C@H]5C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]6CCC(=O)N6)C(C)C)C(=O)N3)C(=O)O612285
612287predicted7.0077027311112predictedCC(C)[C@H](NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H]3[C@@H](O)CCN3C(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H]5CSSC[C@H](NC2=O)C(=O)NCC(=O)N[C@@H](Cc6ccc(O)cc6)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N5)C(=O)O612287
612302predicted7.0077027311112predictedCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCC(=O)N5)C(C)C)C(=O)N3)C(=O)O612302
612303predicted7.0077027311112predictedCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N5CC[C@H](O)[C@H]5C(=O)N[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]6CCC(=O)N6)C(C)C)C(=O)N3)C(=O)O612303
612305predicted7.0077027311112predictedCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]3CSSC[C@@H](NC1=O)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N5CC[C@H](O)[C@H]5C(=O)N[C@H](CSSC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]6CCC(=O)N6)C(C)C)C(=O)N3)C(=O)O612305
612306predicted7.0077027311112predictedCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]3CSSC[C@@H](NC1=O)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N5CC[C@H](O)[C@H]5C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]6CCC(=O)N6)C(C)C)C(=O)N3)C(=O)O612306
612307predicted7.0077027311112predictedCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]3CSSC[C@@H](NC1=O)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N5CC[C@H](O)[C@H]5C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]6CCC(=O)N6)C(C)C)C(=O)N3)C(=O)O612307
612309predicted7.0077027311112predictedCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N5CC[C@H](O)[C@H]5C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]6CCC(=O)N6)C(C)C)C(=O)N3)C(=O)O612309
612310predicted7.0077027311112predictedCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)C[C@@H]3CSSC[C@H](CC(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N5CC[C@H](O)[C@H]5C(=O)N[C@H](CC(=O)O)CSSC[C@@H](CC(=O)N3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]6CCC(=O)N6)C(C)C)NC1=O612310
612313predicted7.0077027311112predictedCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N4CC[C@H](O)[C@H]4C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCC(=O)N5)C(C)C)C(=O)N2)C(=O)O)C(c6ccccc6)c7ccccc7612313
612314predicted7.0077027311112predictedCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2CCCCC2)NC(=O)CNC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N5CC[C@H](O)[C@H]5C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]6CCC(=O)N6)C(C)C)C(=O)N3)C(=O)O612314
612315predicted7.0077027311112predictedCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc5cnc[nH]5)C(=O)N6CC[C@H](O)[C@H]6C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]7CCC(=O)N7)C(C)C)C(=O)N4)C(=O)O612315
612316predicted7.0077027311112predictedCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N4CC[C@H](O)[C@H]4C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCC(=O)N5)C(C)C)C(=O)N2)C(=O)O612316
612317predicted7.0077027311112predictedCC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N4CC[C@H](O)[C@H]4C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCC(=O)N5)C(C)C)C(=O)N2)C(=O)O612317
612318predicted7.0077027311112predictedCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N4CC[C@H](O)[C@H]4C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCC(=O)N5)C(C)C)C(=O)N2)C(=O)O612318
612319predicted7.0077027311112predictedCC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N4CC[C@H](O)[C@H]4C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCC(=O)N5)C(C)C)C(=O)N2)C(=O)O612319
612320predicted7.0077027311112predictedCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N5CC[C@H](O)[C@H]5C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]6CCC(=O)N6)C(C)C)C(=O)N3)C(=O)O612320
612321predicted7.0077027311112predictedCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N4CC[C@H](O)[C@H]4C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCC(=O)N5)C(C)C)C(=O)N2)C(=O)O612321
612322predicted7.0077027311112predictedCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N4CC[C@H](O)[C@H]4C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCC(=O)N5)C(C)C)C(=O)N2)C(=O)O612322
612323predicted7.0077027311112predictedCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N4CC[C@H](O)[C@H]4C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCC(=O)N5)C(C)C)C(=O)N2)C(=O)O612323
612324predicted7.0077027311112predictedCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N5CC[C@H](O)[C@H]5C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]6CCC(=O)N6)C(C)C)C(=O)N3)C(=O)O612324
612325predicted7.0077027311112predictedCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cccs2)NC(=O)CNC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N5CC[C@H](O)[C@H]5C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]6CCC(=O)N6)C(C)C)C(=O)N3)C(=O)O612325
390921predicted7.0046163231114.937135417predictedCC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N4CCC(C[S+](C)[O-])[C@H]4C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O390921
Compounds with actual or predicted P53 score > 7. Smiles and molregnos in the 2 last right columns.

 

Some of the most potent structures…