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ADMET prediction

online = medium grey, database = light grey,

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AERS spider An online interactive tool to mine statistical associations in Adverse Event Reporting System Pharmacoepidemiology and Drug Safety (2014) online
CarcinoPred-EL carcinogenicity of chemicals (2017) online
Pred-hERG Predict hERG - cardiotoxicity online
Pred-Skin Chemically-induced skin sensitization online
SwissADME Compute physicochemical descriptors as well as predict pharmacokinetics properties and druglike nature of one or multiple small molecules (BBB, Cyp, Pgp...) online
Endocrine Endocrine Disruptome (predicted by docking) online
LIVERTOX Search for hepatoxicity of drugs and herbs database
QsarDB QsarDB is a smart repository for (Q)SAR/QSPR models and datasets, ready for discovery, exploring, and citing database
IDAAPM Integrated database of ADMET and adverse effects of predictive modeling based on FDA approved drug data database
DILI DILIserver: Deep Learning for Drug-Induced Liver Injury, this has been the single most frequent cause of safety-related drug marketing withdrawals for the past 50 years (2015) online
DILI Pains and aggretators via Zinc (2016) online
cactus Metabolic stability, Half-life... online
Pharmacist Virtual Pharmacist: A Platform for Pharmacogenomics. A web-based platform that takes common types of high-throughput data, namely microarray SNP genotyping data, FASTQ and Variant Call Format (VCF) files as inputs, and reports potential drug responses in terms of efficacy, dosage and toxicity online
Open OpenVirtualToxLab: ADMET prediction, 16 proteins, known or suspected to trigger adverse effects are implemented at present: 10 nuclear receptors (androgen, estrogen a, estrogen b, glucocorticoid, liver X, mineralocorticoid, peroxisome proliferator-activated receptor g, progesterone, thyroid a, thyroid b), four members of the cytochrome P450 enzyme family (1A2, 2C9, 2D6, 3A4), a cytosolic transcription factor (aryl hydrocarbon receptor) and a potassium ion channel (hERG). (requires license, for non-profit organizations) (2015) online
hERGCentral hERGCentral is a resource center for researchers who work on hERG potassium channels or develop therapeutic compounds without side cardiac effects (2015) online
SOMP Site Of Metabolism Prediction (online). Prediction is based on PASS. For 1A2, 2C9, 2C19, 2D6 and 3A4 isoforms of cytochrome P450 and the SOMs of the all isoforms of UGT online
SOM prediction The present methodology is based on a combination of docking followed by molecular orbital (MO) calculations and knowledge based methods to predict the potential metabolic sites of a molecule and its metabolic products (Cytochrome P450s (CYPs)) (2015) online
iPrior Using Online Tool for Modeling ToxCast-TM Assays Towards Prioritization of Animal Toxicity Testing online
PAINS-Remover PAINS (pan assay interference compounds) is likely to interfere in screening technologies via a number of means but particularly through protein reactivity online
MLViS A Web Tool for Machine Learning-Based Virtual Screening in Early-Phase of Drug Discovery and Development. The tool can classify molecules as drug-like and nondrug-like based on various machine learning methods, including discriminant, tree-based, kernel-based, ensemble and other algorithms online
XenoSite Extending P450 site-of-metabolism models with region-resolution data online
Chemo tools Fraggle, the fragment store (search for fragments by drug names or PDB header). It provides property information (charge, hydrophobicity, and binding site preferences) and performs statistical analysis and can view the IDS of drugs and toxic compounds, which contain the fragments online
CypRules A rule-based P450 inhibition prediction server (2015) online
Biozyne P-gp Predictor Accurate models for P-gp drug recognition induced from a cancer cell line cytotoxicity screen online, 1 cmpd at a time
Danish Danish (Q)SAR Database. A repository of estimates from over 70 (Q)SAR models for 166,072 chemicals database
CypRules Descriptor and program files for all compounds are also publically available standalone
SCYPPred A web-based predictor of SNPs for human cytochrome P450 (2012) online
AOP Define adverse outcome pathways (AOPs) online
AOP-XPlorer Explore adverse outcome pathways (AOPs) online
Effectopedia It is an open-knowledge aggregation and collaboration tool designed to facilitate the interdisciplinary efforts for delineating adverse outcome pathways (AOPs) online
IntSide A web server for the chemical and biological examination of drug side effects online
ToxPredict ToxPredict (associated to OpenTox) online
admetSAR Models and databases: provides the manually curated data for diverse chemicals associated with known Absorption, Distribution, Metabolism, Excretion and Toxicity profiles. Many endpoints, hERG, CYP, PgP, oral, toxicity, AMES... online
BADAPPLE BioActivity Data Associative Promiscuity Pattern Learning Engine learns from “frequent hitters” found in the Molecular Libraries Screening program, and flags promiscuous compounds. New Promiscuity Engine Released (MLS) online, may not work at present
pkcsm Small-molecule pharmacokinetic and toxicity properties using graph-based signatures online
HTS PAINS Blog about promiscuous compounds. Warning, need to be read with caution because at present, we do not have a clear understanding about PAINS online
HLP The web server HLP has been developed for assisting the scientific community for predicting intestinal half-life of peptides and to design mutant peptides with better half-life and physicochemical properties. HLP models were trained using a dataset of peptides whose half-lives have been determined experimentally in crude intestinal proteases preparation. Thus, HLP server will help in designing peptides possessing the potential to be administered via oral route online
eTOX The eTOX Library of Public Resources for in Silico Toxicity Prediction database
hERG The hERG 1.0 server predicts cardiotoxicity of drug molecules online
FAME FAst MEtabolizer: A rapid and accurate predictor of sites of metabolism in multiple species by endogenous enzymes. FAME is freely available from the authors to academia and nonprofit organizations standalone
EPA USA T.E.S.T. estimates the toxicity values and physical properties of organic chemicals based on the molecular structure of the organic chemical entered by the user standalone
PharmaADME According to PharmaADME database, ADME core genes are defined as the most important genes in drug metabolism, while ADME extended genes also play roles in drug metabolism but are relatively not essential as those core genes. About 32 core ADME genes and 250 extended ADME gene can be found (Jing Li et al, J Med Genetics 2014, PMID: 25074363) online
ADME SARfari Predict likely ADME targets for an input molecule, Find ADME targets similar to an input FASTA sequence, Find ADME targets related to text terms, Find pharmacokinetic data relating to an input target, sequence or text term, Find activity pharmacokinetic data for an input molecule or related compounds (via a similarity substructure search), Match expression levels in human tissues for found targets online
DataWarrior A nice free tool for Chemistry Aware Data Visualization and Analysis (openmolecules.org). From filtering compounds, to data analysis and computation of descriptors (eg, binned log P, log S, druglikeness score, rotatable bonds...automatic SAR, activity cliff, cluster compounds, find similar compounds...search fragments..look all your compounds, 2D, 3D, see physchem parameters...) (for Mac, Windows and Linux) standalone
MCSS A multi-fingerprint browser for the ZINC database. To confirm the activity of an initial small molecule hit compound from an activity screening, one needs to probe the structure–activity relationships by testing close analogs. The multi-fingerprint browser assists this process online
DruLiTo Predict drug-likeness of a compound online
Tox-Comp.net Prediction for hERG standalone
ProTox A web server for the in silico prediction of rodent oral toxicity online
Alkemio Association of chemicals with biomedical topics by text and data mining online
METIS The METIS (Metabolic Information Input System) Editor is a user-friendly open-source application designed for the storage and input of information on metabolism and degradation reactions in the database employed by the Chemical Reactivity and Fate Tool (CRAFT) software standalone
CYPSI A structure-based interface for cytochrome P450s and ligands in Arabidopsis thaliana database
ACD/I-Lab ADME-Tox prediction online
SOMUGT In silico site of metabolism prediction for human UGT-catalyzed reactions (2014) standalone
Solubility Development of Dimethyl Sulfoxide Solubility Models. The best models developed with the publicly available Enamine data set are freely available online online
WhichCyp Prediction of cytochromes P450 inhibition, a tool for prediction of which cytochromes P450 isoforms (among 1A2, 2C9, 2C19, 2D6 and 3A4) a given molecule is likely to inhibit. The models are built from experimental high-throughput data using support vector machines and molecular signatures online and standalone
PPS UM-BBD Pathway Prediction System. Webservice to predict plausible pathways for microbial degradation of chemical compounds. Predictions use biotransformation rules, based on reactions found in the UM-BBD database or in the scientific literature. A list of rules is available online and standalone
MetaPrint2D Metabolic site predictor. MetaPrint2D-React is a tool that predicts xenobiotic metabolism through data-mining and statistical analysis of known metabolic transformations reported in scientific literature online
Aggregator Advisor This is a free service to suggest molecules that aggregate or may aggregate under biochemical assay conditions online
ToxCreate Creates computational models to predict toxicity online
LINK E. coli toxicity prediction web server based on QSAR models (Faulon's lab) online, need to register
MedChem Designer MedChem Designer 2.0, chemical drawing and ADMET prediction standalone, need to register
AquaSol Predict aqueous solubility of small molecules using UG-RNN ensembles standalone
Vega-QSAR Vega-QSAR.eu: Tools for qsar prediction of ADMET (ORCHESTRA is an EU project, funded to disseminate recent research on in silico (computer-based) methods for evaluating the toxicity of chemicals, REACH, courses); ANTARES, alternative to animal testing, CAESAR, EC funded project which was specifically dedicated to develop QSAR models for the REACH legislation standalone
Natural Product Likeness

The Natural-Product-Likeness scoring system is also implemented as Taverna 2.2 workflows, and is available under Creative Commons Attribution-Share Alike 3.0 Unported License

The present link goes to the executable standalone java package (under Academic Free License)

standalone
HExpoChem The server contains information on diverse sources of chemicals with the aim to explore human health risk from diverse chemicals exposure. Five sources of information are considered i.e. drugs, foods, cosmetics, industrial chemicals and human metabolites corresponding of 10183 unique chemicals with bioactivities for 19 483 human proteins. HExpoChem can help in the decision of potential proteins and proteins complexes associated to life-style diseases. It can assist also to the possible cumulative risk of chemicals that interact to a same set of proteins online
QED A webserver for quantitative estimating the drug-likeness of a molecule online
DrugMint Predict the druggabilty of a compound. This server has been developed on the basis of difference in descriptors of approved and experimental small molecules. This server will help in knowing the druggable properties of a chemical structure online
SOMEViz A web service for site of metabolism estimating and visualizing online
LINK Elucidation of chemical-protein interactions (CPI) spectrum online
LINK Computational resources for drug discovery: many tools for ADMET and also QSAR, virtual screening... links, online
PaDEL PaDEL-DDPredictor: Calculate pharmacodynamics, pharmacokinetics and toxicological properties of compounds standalone
LINK PreADME, drug-likeness, ADMET standalone
Lilly Open Innovation ADMET Rejection rules from Lilly Open Innovation Drug Discovery initiative (reactivity and promiscuity filters, drug similarity). Over 275 rules addressing a variety of possible reasons to reject a molecules and the BMS rules. Lilly-MedChem-Rules stand-alone distribution. Thanks to Greg Durst for pointing to the Lilly-MedChem-Rules stand-alone command line utility titled 'tsubstructure' which lets you search very large SMILES files for specific SMARTS queries standalone in C
Eli Lilly Open Innovation Rejection rules from Eli Lilly Open Innovation Drug Discovery initiative online (via Tripod project, a series of user-friendly chemical genomics browser developed by the informatics group at the NIH Chemical Genomics Center) (reactivity and promiscuity filters, drug similarity) online
Mcule.com Toxicity checker, Searching for substructures commonly found in toxic and promiscuous ligands, Based on more than 100 SMARTS toxic matching rules Online
Mcule.com Property calculator for one molecule (Create a physicochemical property profile) Online
QSAR TOOLBOX Software for grouping chemicals into categories and filling gaps in (eco)toxicity data needed for assessing the hazard of chemicals standalone
ECOSAR Ecological Structure Activity Relationships (windows) standalone
Open PHACTS The Open PHACTS Explorer allows multiple sources of publicly-available pharmacological and physicochemical data to be intuitively queried, and makes data provenance accessible at every step database
RS-Web RS-WebPredictor: Predict cytochrome P450 mediated sites of metabolism on drug-like molecules online
ToxCast Screening Chemicals to Predict Toxicity Faster and Better database
DemQSAR predicting human volume of distribution and clearance of drugs online
Insilicofirst Try Entering a Chemical into our Toxicity Prediction Software .
FAF-Drugs2 and now FAF-drugs3 Online ADMET filtering server, compound collection preparation, see the link to the user guide just below. At present uses SDF as input, but can take SMILES for instance via the bank-formatter utility. The outputs can be directly piped into other services. New version FAF-Drugs3 2015 Online
LINK FAF-Drugs2 (and now version 3) online ADMET filtering server, PAINS (molecules that can interfere with assays...see J Baell in J Med Chem)....Lagorce, Villoutreix et al, Bioinformatics 2011 Chemistry tools, this is the user guide
ToxAlerts Web server of structural alerts for toxic chemicals and compounds with potential adverse reactions. The database already contains almost 600 structural alerts for such endpoints as mutagenicity, carcinogenicity, skin sensitization, compounds that undergo metabolic activation, and compounds that form reactive metabolites and, thus, can cause adverse reactions, QSAR models can be built online (OCHEM)
DDI-CPI A server Predicting Drug-Drug Interaction via Chemical-Protein Interactome online, you need registration
Myc MycPermCheck: Online tool for permeability prediction of small molecules against Mycobacterium tuberculosis. Basis of the prediction program is a logistic regression model of the physico-chemical properties of permeable substances Chemistry tools, online
Gusar Gusar ecotoxicity online
Gusar Gusar antitargets, rat toxicity... online
CoFFer A QSAR web service that predicts chemical compounds and provides fragments to aid interpreting predictions. 76 (Q)SAR models (ADMET, off targets, repositioning..) online
Gusar Gusar acute rat toxicity prediction online
ToxiPred Prediction of aqueous toxicity of small chemical molecules in T. pyriformis online
MDRIpred Prediction of Inhibitor against Drug Resistant M.Tuberculosis online
ChemBioServer ChemBioServer compound filtering (Rule of 5...) online
PharmBench The aim of PharmBench is to provide a community benchmark dataset for the evaluation of molecular alignment and pharmacophore elucidation approaches, and also a webservice to help users evaluate their own methods.
The dataset consists of 81 targets, containing 960 ligands in total
dataset
Filter-it Filter-it and related, software packages to filter collections and many others, pharmacophore, extract molecular scaffolds, align shape... standalone
BBB predictor Online BBB predictor (Prof Xiang-Qun (Sean) Xie, Pitt.edu) ADMET CNS BBB, online
MetaPred Server predict metabolizing CYP isoform of a drug molecule/substrate, based on SVM models developed using CDK descriptors online
MetaPrint2D MetaPrint2D metabolic site predictor online
PPS Predicts plausible pathways for microbial degradation of chemical compounds online
LINK ADME Calculator (metabolism) online
OncoLogic OncoLogic TM is a personal computer software Predicting cancer causing potential of a chemical standalone
OSIRIS OSIRIS Property Explorer online
LINK Physical Property Estimation online
Toxtree Toxtree, ADMET, has also Cyp prediction via SMARTCyp (Cytochrome P450-Mediated Drug Metabolism) and prediction of compounds that might bind covalently to proteins standalone
Toxtree Toxtree, the online version online
Toxtree Application for grouping chemicals and for predicting various types of toxicity based on decision tree approaches. standalone
Lazar Lazy Structure-Activity Relationships is a tool for the prediction of toxic activities online
VirtualToxLab The VirtualToxLab, 3D ADME/tox online
LINK Web service to estimate toxicological hazard of a chemical structure. Molecules can be drawn, or input by any identifier (CAS, Name, EINECS) or SMILES or InChI or URL of OpenTox compound or dataset online
ACuteTox ACuteTox (the project is done but some information ?) online
DrugLogit Predicting the probability of a compound being classified as a drug or non-drug, as well as disease category (or organ) classification online
AlogP Tools to predict logP (with several methods) online
ZINC Some ADME/tox filtering online
Edetox Find compound properties Chemistry, online
LINK ADME/tox eyesopen, commercial and demo ADME/tox, online
Molinspiration ADME/tox Molinspiration, commercial and demo online
ICM ADME/tox molsoft, commercial and demo online
Chemaxon ADME/tox chemicalize online
LINK ADME/tox online molecular-networks online
Checkmol Checkmol is a command-line utility program which reads molecular structure files in different formats standalone
Smartsfilter ADMET filtering (Glaxo, Oprea, Blake, Pains, NMR alert...) Online
LINK FAF-Drugs: ADME/tox online, Check compounds, flag undesirable groups, search for Baell's PAINS Online
XLOGP3 Compute logP Online
MetaSite Predict the site of metabolism for substrates of 2C9, 2D6, 3A4, 1A2 and 2C19 cytochromes standalone, commercial
PharmGKB A knowledge base that captures the relationships between drugs, diseases/phenotypes and genes involved in pharmacokinetics (PK) and pharmacodynamics (PD) ADME/tox; PK/PD, online
CEBS Chemical Effects in Biological Systems knowledge base (application of systems biology to ADME/Tox) database
TissueTool TissueDistributionDBs: A repository of tissue distribution profiles for identifying and ranking the genes in the spectrum of tissue specificity based on Expressed Sequence Tags (ESTs). This repository is currently available for several model organisms across animal and plant kingdoms and is fundamentally based on the UniGene database Tissue distribution of several targets, online
LINK A KNIME workflow with Schrodinger tools to predict interactions with human serum albumin. Michelle Lynn Hall, William L Jorgensen, and Lewis Whitehead, J Chem Inf Model 2013. Automated ligand- and structure-based protocol for in silico prediction of HSA binding serum albumin binding - HSA, online
LINK Evaluation of drug-human serum albumin binding interactions with support vector machine aided online automated docking. Bioinformatics 2011, Zsila et al serum albumin binding - HSA, online
LINK Allows the users to predict whether a given compound is a P-gp substrate and how it binds to and interacts with P-gp Pgp ADMET, online, commercial, allows one compound
SMARTCyp Predicts the sites in molecules that are most liable to cytochrome P450 mediated metabolism CYP450, online
IMPACTS A program for the prediction of the sites of metabolism (SOM) of drugs in CYP P450 proteins based on docking and transition states CYP450, standalone
LINK Ursu O, Oprea TI. J Chem Inf Model. 2010 Aug 23;50(8):1387-94. drug-likeness, standalone
LINK Jim Empfield - physchem and drug - 2010 talk Seminar
LINK Directory of computer-aided Drug Design tools Drug Design tools
Pathguide Contains information about 325 biological pathway related resources and molecular interaction related resources including Protein-Protein Interactions and many others A pathway resource list
IUPHAR the official database of the IUPHAR Committee on Receptor Nomenclature and Drug Classification. Incorporating detailed pharmacological, functional and pathophysiological information on G Protein-Coupled Receptors, Voltage-Gated Ion Channels, Ligand-Gated Ion Channels and Nuclear Hormone Receptors database
PASS PASS Inet predicts over 4000 kinds of biological activity, including pharmacological effects, mechanisms of action, toxic and adverse effects, interaction with metabolic enzymes and transporters, influence on gene expression, etc. off-target, tox...online
LINK Modeling chemical mutagenicity. Langham JJ, Jain AN. J Chem Inf Model. 2008 48:1833-9. Contact the authors ADMET-software, standalone
BOOMER A Free GUI for BOOMER (BOOMER: an Excellent PK/PD Modeling Computer Program) PK/PD standalone
Cyber Patient A Multimedia Pharmacokinetic Simulation Program for Case Study Generation in a Problem-Solving Curriculum PK/PD standalone
PKfit A Data Analysis Tool for Pharmacokinetics PK/PD standalone
JPKD Formerly JavaPK for Desktop is a clinical pharmacokinetic (CPK) services (or therapeutic drug monitoring, TDM) computer program for desktop PK/PD standalone
TDM A R package for therapeutic drug monitoring PK/PD standalone