ADMET predictions

This page contains about 350 URLs of standalone and/or online packages to evaluate druglikeness (eg, physchem), search for structural alerts up to specific ADMET endpoints and some datasets. These tools are essentially for small chemical compounds. If you look for tools for peptides or proteins, please go to the Computer tools and databases section that deals with macromolecules. URLs for ADMET predictions were cleaned and dead links removed in November 2025.

ADME-Tox

  • FusionToxNet: Deep Learning-Based Multimodal Fusion Approach for Predicting Acute Dermal Toxicity (standalone 2025)
  • MMPK: A Multimodal Deep Learning Framework to Predict Human Oral Pharmacokinetic Parameters (online)
  • MVIToxNet: Integrating Multiview Information for Enhanced Deep Learning-Based Acute Dermal Toxicity Prediction (standalone 2026)
  • UniPK: Graph-based transformer to predict the octanol–water partition coefficient (standalone 2026)
  • UniPK: Toward Generalizable Data-Driven Pharmacokinetics with Interpretable Neural ODEs (standalone 2026)
  • DrugReasoner: Interpretable drug approval prediction with a reasoning-augmented language model (on kaggle.com 2026)
  • DrugReasoner: Interpretable drug approval prediction with a reasoning-augmented language model (standalone 2026)
  • AttenhERG: interpretable graph neural network framework for predicting hERG channel blockers (standalone 2024)
  • DDI_Addressing_Overcomplexity: Addressing model overcomplexity in drug-drug interaction prediction with molecular fingerprints (standalone 2026)
  • FAME3R: open-source tool for predicting phase 1 and phase 2 sites of metabolism (standalone 2026)
  • FAME3R: open-source tool for predicting phase 1 and phase 2 sites of metabolism (online 2026)
  • NeuroTDPi: Interpretable Deep Learning Models with Multimodal Fusion for Identifying Neurotoxic Compounds (online 2026)
  • toxicity-cancer-drug-combination: Characterizing Clinical Toxicity in Cancer Combination Therapies (standalone 2026)
  • MFPK: Prediction of Intravenous Pharmacokinetic Parameters across Multiple Species by a Multifidelity Deep Learning Framework (online 2026)
  • PETBD-QSAR: QSAR Prediction of BBB Permeability Based on Machine Learning upon PETBD: A Novel Data Set of PET Tracers (standalone 2026)
  • NeuMTL: A Unified Multimodal Framework for Multi-Task Prediction in CNS Drug Discovery (standalone 2026)
  • ProfhEX: Empowering Early Drug Discovery with Machine Learning- Based Target Profiling and Liability Prediction (online 2025)
  • BTP-MFFGNN: Multimodal Feature Fusion for Bone Toxicity Prediction and Local Platform (standalone 2025)
  • MT-Tox: Enhancing multi-task in vivo toxicity prediction via integrated knowledge transfer of chemical knowledge and in vitro toxicity information (standalone 2025)
  • CUPID: A free drug discovery platform for the explainable multi-ion channel assessment of cardiotoxicity (online 2025)
  • Badapple2: An Empirical Predictor of Compound Promiscuity, Updated, Modernized, and Enhanced for Explainability (standalone 2025)
  • ADME_MTFT: Improving ADME Prediction with Multitask Graph Neural Networks and Assessing Explainability in Lead Optimization (data and tools) (standalone 2025)
  • kmol for ADME_MTFT: Improving ADME Prediction with Multitask Graph Neural Networks and Assessing Explainability in Lead Optimization (data and tools) (standalone 2025)
  • MolAgent: Biomolecular Property Estimation in the Agentic Era (standalone 2025)
  • TxAgent: An AI Agent for Therapeutic Reasoning Across a Universe of Tools (standalone 2025)
  • hERG-MFFGNN: An Explainable Deep Learning Model for Predicting Cardiotoxicity Using Multi-feature Fusion and Graph Neural Networks (standalone, 2025)
  • PKSmart: Open-source computational model to predict intravenous pharmacokinetics of small molecules (online and standalone, 2025)
  • DeepExpDR: Drug Response Prediction through Molecular Topological Grouping and Substructure-Aware Expert (this is in ADMET but could be also in virtual screening) (standalone, 2025)
  • HyperPhS: A pharmacophore-guided multimodal representation framework for metabolic stability prediction through contrastive hypergraph learning (standalone, 2025)
  • MolAI: A Deep Learning Framework for Efficient Molecular Descriptor Generation and Advanced Drug Discovery Applications (various ADMET and protonation state, can be applied to other tasks, not only ADMET) (standalone 2025)
  • Carcinogenicity-predictor: Toward Explainable Carcinogenicity Prediction (standalone 2025)
  • Carcinogenicity-predictor: Toward Explainable Carcinogenicity Prediction (online 2025)
  • Deep-PK: Deep learning for small molecule pharmacokinetic and toxicity prediction (online)
  • MetaboGNN: predicting liver metabolic stability with graph neural networks and cross-species data (standalone, 2025)
  • PolyLLM: polypharmacy side effect prediction via LLM-based SMILES encodings (standalone, 2025)
  • MoECardiotoxicity: Mixture of experts for multitask learning in cardiotoxicity assessment (standalone, 2025)
  • VitroBert: modeling DILI by pretraining BERT on in vitro data (standalone, 2025).
  • fastprop: Generalizable, fast, and accurate DeepQSPR (standalone, 2025).
  • Chemprop: a machine learning package for chemical property prediction (standalone, 2024).
  • E-GuARD: expert‐guided augmentation for the robust detection of compounds interfering with biological assays (standalone, 2025).
  • CardioGenAI: a machine learning-based framework for re-engineering drugs for reduced hERG liability (standalone, 2024).
  • StreamChol: predicting cholestasis (standalone, 2024).
  • MMF-MCP: A Deep Transfer Learning Model Based on Multimodal Information Fusion for Molecular Feature Extraction and Carcinogenicity Prediction (standalone, 2025).
  • HERGAI: An artificial intelligence tool for structure‐based prediction of hERG inhibitors (standalone, 2025).
  • DruglikeFilter 1.0: An AI powered filter for collectively measuring the drug-likeness of compounds (online, 2025).
  • AutoSOM: Automated Annotation of Sites of Metabolism from Biotransformation Data (standalone).
  • hERGAT: predicting hERG blockers using graph attention mechanism through atom- and molecule-level interaction analyses (standalone).
  • StackDILI: Enhancing Drug-Induced Liver Injury Prediction through Stacking Strategy with Effective Molecular Representations (online).
  • StackDILI: Enhancing Drug-Induced Liver Injury Prediction through Stacking Strategy with Effective Molecular Representations (standalone).
  • Caco2_prediction: Caco-2 Permeability Prediction (standalone).
  • DDI-GPT: Explainable Prediction of Drug-Drug Interactions using Large Language Models enhanced with Knowledge Graphs (standalone).
  • DDI-GPT: Explainable Prediction of Drug-Drug Interactions using Large Language Models enhanced with Knowledge Graphs (online).
  • GraphCySoM: Improved and Interpretable Prediction of Cytochrome P450-Mediated Metabolism by Molecule-Level Graph Modeling and Subgraph Information Bottlenecks (standalone, 2024).
  • BBBP_CLQ: Transparent Machine Learning Model to Understand Drug Permeability through the Blood–Brain Barrier (standalone, 2024).
  • caco2ml: Exploring the Potential of Adaptive, Local Machine Learning (ML) in Comparison to the Prediction Performance of Global Models: A Case Study from Bayer's Caco-2 Permeability Database (standalone, 2024).
  • hERGBoost: A gradient boosting model for quantitative IC50 prediction of hERG channel blockers (online, 2024).
  • ChemXTree: A Feature-Enhanced Graph Neural Network-Neural Decision Tree Framework for ADMET Prediction (standalone).
  • Build-a-Bio-Strip: Online Platform for Rapid Toxicity Assessment in Chemical Synthesis (online, 2024).
  • GTransCYPs: improved graph transformer neural network with attention pooling for reliably predicting CYP450 inhibitors (standalone, 2024).
  • BBBper: A Machine Learning-based Online Tool for Blood-Brain Barrier (BBB) Permeability Prediction (online, 2024).
  • MSDAFL: Molecular substructure-based dual attention feature learning framework for predicting drug-drug interactions (standalone, 2024).
  • SolPredictor: Predicting Solubility with Residual Gated Graph Neural Network (standalone).
  • Aqueous Solubility Predictor: solubility tool (standalone).
  • Meta-GTNRP: Combining graph neural networks and transformers for few-shot nuclear receptor binding activity prediction (standalone, 2024).
  • CPSign: Conformal Prediction with the signatures molecular descriptor and SVM, can be used for ADME-Tox or others. Conformal Prediction is also another way to investigate the applicability domain. Seems to be used by AstraZeneca (standalone, 2024).
  • MTForestNet: A novel multitask learning algorithm for tasks with distinct chemical space: zebrafish toxicity prediction as an example (standalone, 2024).
  • PhaKinPro: PHArmacoKINetic PROperty prediction (online, 2024).
  • PhaKinPro: PHArmacoKINetic PROperty prediction (standalone, 2024).
  • FP-GNN_CYP: CYP prediction (standalone).
  • PredPS: Attention-based graph neural network for predicting stability of compounds in human plasma (online, 2024).
  • PredPS: Attention-based graph neural network for predicting stability of compounds in human plasma (standalone, 2024).
  • Pred-hERG 5.0: Enhancing hERG Risk Assessment with Interpretable Classificatory and Regression Models (online, 2024).
  • Pred-hERG 5.0: Enhancing hERG Risk Assessment with Interpretable Classificatory and Regression Models (standalone, 2024).
  • HergSPred: Accurate Classification of hERG Blockers/Nonblockers with Machine-Learning Models (online, 2024).
  • CToxPred2: Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2 (standalone, 2024).
  • CToxPred: Comprehensive cardiotoxicity prediction tool of small molecules (standalone, 2024).
  • BayeshERG: a robust, reliable and interpretable deep learning model for predicting hERG channel blockers (standalone, 2024).
  • HSADab: A comprehensive database for human serum albumin (online, 2024).
  • MuMCyp_Net: A multimodal neural network for the prediction of Cyp450 inhibition (online, 2024).
  • InterDILI: interpretable prediction of drug-induced liver injury through permutation feature importance and attention mechanism (standalone, 2024).
  • GeoDILI: A Robust and Interpretable Model for Drug-Induced Liver Injury Prediction Using Graph Neural Network-Based Molecular Geometric Representation (standalone, 2024).
  • DeepDILI: Deep Learning-Powered Drug-Induced Liver Injury Prediction Using Model-Level Representation (standalone, 2024).
  • BAD molecule filter: Detection of Small Colloidal Aggregating Molecules (online, 2024).
  • ADMET-AI: A machine learning ADMET platform for evaluation of compounds (standalone, 2024).
  • DrugMetric: Quantitative Drug-likeness Scoring Based on Chemical Space Distance (standalone, 2024).
  • STOPLIGHT: A Hit Scoring Calculator (predict/calculate varies properties and assign a hit progression score to a given chemical or list of chemicals) (online, 2024).
  • STOPLIGHT: A Hit Scoring Calculator (predict/calculate varies properties and assign a hit progression score to a given chemical or list of chemicals) (standalone, 2024).
  • CardioDPi: deep-learning model for identifying cardiotoxic chemicals targeting hERG, Cav1.2, and Nav1.5 channels (online, 2024).
  • ChemFH: an integrated tool for screening frequent false positives in chemical biology and drug discovery (online, 2024).
  • ProTox 3.0: a webserver for the prediction of toxicity of chemicals (incorporates molecular similarity and machine-learning models for the prediction of 61 toxicity endpoints) (online, 2024).
  • ADMETlab 3.0: updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support (online, 2024).
  • ADMET-PrInt: The ADMET-Print tool evaluates physicochemical and ADMET properties of compounds. The website allows you to predict selected physicochemical and ADMET properties of your compounds: cardiotoxicity, solubility, genotoxicity, membrane permeability, and protein plasma binding, and evaluation of the obtained outcome with the use of two interpretability approaches: local interpretable model-agnostic explanations (LIME) and counterfactual explanations (based on the Exmol library). This tool is available Online and was published in February 2024 by Jamrozik et al., JCIM
  • DBPP-Predictor: a novel strategy for prediction of chemical drug-likeness based on property profiles (standalone).
  • lilly-medchem-rules: installing lilly-medchem-rules from the conda-forge channel (standalone).
  • Medchem: Molecular filtering for drug discovery (various medchem rules including PAINS...related to the online FAF-Drugs engine but as standalone) (standalone).
  • Auroris: Python package to help cleaning datasets (standalone).
  • AMALPHI: A Machine Learning Platform for Predicting Drug-Induced PhospholIpidosis (dec 2023) (online).
  • DeepDelta: predicting ADMET improvements of molecular derivatives with deep learning (standalone).
  • CToxPred: Benchmarking of Small Molecule Feature Representations for hERG, Nav1.5, and Cav1.2 Cardiotoxicity Prediction (standalone).
  • SAPredictor: Prediction of Cytochrome P450 Inhibition Using a Deep Learning Approach and Substructure Pattern Recognition (online).
  • water-solubility-prediction: Prediction of organic compound aqueous solubility using machine learning: a comparison study of descriptor-based and fingerprints-based models (Oct 2023) (standalone).
  • LogBB_Pred: model to predict the blood-brain barrier permeability (with BBB data available - around Sept 2023) (online).
  • DDI-GCN: Drug-drug interaction prediction via explainable graph convolutional networks (online).
  • SPD: A preclinical secondary pharmacology resource illuminates target-adverse drug reaction associations of marketed drugs (safety pharmacology profiling 2023) (standalone).
  • SPD: A preclinical secondary pharmacology resource illuminates target-adverse drug reaction associations of marketed drugs (safety pharmacology profiling 2023) (data).
  • Ersilia-Model-Hub: Open Source Artificial Intelligence for infectious and neglected disease research (eg., ADMET Ersilia model hub) (standalone).
  • DEEPCYPs: A deep learning platform for enhanced cytochrome P450 activity prediction (online).
  • QSPRPred: A tool for creating Quantitative Structure Property Relationship (QSPR) models (standalone).
  • DenovoProfiling: A webserver for de novo generated molecule library profiling (generative chemistry) (online).
  • PredAOT: computational framework for prediction of acute oral toxicity based on multiple random forest models (standalone).
  • ProfhEX: AI-based platform for small molecules liability profiling (online).
  • ChemMaps.com v2.0: exploring the environmental chemical universe (online).
  • DeepAR: a novel deep learning-based hybrid framework for the interpretable prediction of androgen receptor antagonists (online).
  • Metabio: Consideration of predicted small-molecule metabolites in computational toxicology (standalone).
  • DeepAR: a novel deep learning-based hybrid framework for the interpretable prediction of androgen receptor antagonists (standalone).
  • DEEPCYPs: A deep learning platform for enhanced cytochrome P450 activity prediction (standalone).
  • miDruglikeness: Subdivisional Drug-Likeness Prediction Models Using Active Ensemble Learning Strategies (standalone).
  • LiabilityPredictor: Computational Assessment of High-Throughput Screening Hits to Identify Artifact Compounds (online).
  • TIRESIA: An eXplainable Artificial Intelligence Platform for Predicting Developmental Toxicity (online).
  • DeePred-BBB: deep Neural network-based model for prediction of blood brain barrier permeability of compounds using Simplified Molecular Input Line Entry System (SMILES) notation of Compounds (standalone).
  • CSM-Toxin: A Web-Server for Predicting Protein Toxicity (online).
  • CSM-Toxin: data (standalone).
  • LiabilityPredictor: Computational Assessment of High-Throughput Screening Hits to Identify Artifact Compounds (standalone).
  • AMED: cardiotoxicity database, Kv1.5, Nav1.5, Cav1.2, hERG (online).
  • QEPPI: quantitative estimate of protein-protein interaction (PPI) targeting drug-likeness (standalone).
  • ToxinPred2: an improved method for predicting toxicity of proteins (standalone).
  • DMFGAM: Investigating cardiotoxicity related with hERG channel blockers using molecular fingerprints and graph attention mechanism (standalone).
  • ADMETboost: a web server for ADMET prediction (online).
  • BayeshERG: A Bayesian Graph Neural Network for predicting hERG blockers (standalone).
  • TOXRIC: a database with comprehensive toxicological data (113 372 compounds, 13 toxicity categories, 1474 toxicity endpoints covering in vivo/in vitro endpoints and 39 feature types) (online).
  • ADMET Benchmark Group: Therapeutics Data Commons (online).
  • ADMET Benchmark Group: Therapeutics Data Commons (standalone).
  • DIAD: Modeling and insights into the structural characteristics of drug-induced autoimmune diseases (online).
  • DDInter: an online drug–drug interaction database towards improving clinical decision-making and patient safety (online).
  • cardioToxCSM: A Web Server for Predicting Cardiotoxicity of Small Molecules (online).
  • Retraining_Notebook: generate/retrain classification models for six transporter proteins (BCRP, BSEP, OATP1B1, OATP1B3, MRP3, P-gp) (standalone).
  • NPCDR: natural product-based drug combination and its disease-specific molecular regulation (online).
  • Deep-B3: A merged molecular representation deep learning method for blood-brain barrier (BBB) permeability prediction (online).
  • Deep-B3: A merged molecular representation deep learning method for blood-brain barrier permeability prediction (standalone with datasets).
  • toxCSM: comprehensive prediction of small molecule toxicity profiles (online with datasets).
  • NR-Profiler: Profiling prediction of nuclear receptor modulators with multi-task deep learning methods (dataset and package for Windows OS).
  • NURA: A curated dataset of nuclear receptor modulators (database).
  • SApredictor: An Expert System for Screening Chemicals Against Structural Alerts (online).
  • VenomPred 2.0: A Machine Learning Based Platform for Molecular Toxicity Predictions (2023 - androgenicity,skin irritation, eye irritation, acute oral toxicity, carcinogenicity, mutagenicity, hepatotoxicity, and estrogenicity) (online).
  • ToxinPred2: an improved method for predicting toxicity of proteins (standalone).
  • ToxinPred2: an improved method for predicting toxicity of proteins (online).
  • SuperPred 3.0: drug classification and target prediction, a machine learning approach (online).
  • BioTransformer 3.0: a web server for accurately predicting metabolic transformation products (online).
  • DeSIDE-DDI: interpretable prediction of drug-drug interactions using drug-induced gene expressions (standalone).
  • NURA: NUclear Receptor Activity dataset (data).
  • bbbpDL: DL model for Blood-Brain-Barrier Permeability (BBBP) Prediction (standalone).
  • hERGCentral: 300000 compounds dataset (dataset).
  • hERG pubchem: qHTS Assay for Small Molecule Inhibitors of the Human hERG Channel Activity (dataset).
  • hERG Chembl: Small Molecule Inhibitors of hERG (dataset).
  • hERG Tox21 NCATS: Small Molecule Inhibitors of hERG (dataset in the supplement of this paper).
  • SSL-ToxGCN: Chemical toxicity prediction based on semi-supervised learning and graph convolutional neural network (online).
  • SApredictor: Structural alert-based expert system for chemical toxicity prediction (including Drug Induced Nephrotoxicity) (online).
  • PredMS: a random forest model for predicting metabolic stability of drug candidates in human liver microsomes (online).
  • HobPre: accurate prediction of human oral bioavailability for small molecules (standalone).
  • HobPre: accurate prediction of human oral bioavailability for small molecules (and many other ADME-T) (online).
  • Metabolovigilance: Associating Drug Metabolites with Adverse Drug Reactions (a tool used to group drug side effects and find which drugs appear most in the group of side effects) (online).
  • DTC Lab Tools: This software predicts toxicity (biological activity, in general) of nanomaterials (chemicals, in general) using different similarity based functions (standalone).
  • FP-ADMET: a compendium of fingerprint-based ADMET prediction models (standalone).
  • ChemFluo: webserver flags blue and green fluorescent compounds in large dataset (online).
  • DeepSCAMs: A deep learning tool to flag small colloidally aggregating molecules (SCAMs) (standalone).
  • rd_filters: a simple means of applying the functional group filters from the ChEMBL database, as well as a number of property filters from the RDKit, to a set of compounds (structural_alerts, PAINS…) (python) (standalone).
  • C@PA: feature-driven computer-aided pattern analysis to extract molecular-structural features of inhibitors of the model protein family of ATP-binding cassette (ABC) transporters (direct targeting of all human ABC transporters) (standalone).
  • AOP-helpFinder: a tool for comprehensive analysis of the literature to support adverse outcome pathways development (text mining) (online).
  • MPAAN: graph neural network for human oral bioavailability prediction (online).
  • B3DB: A curated diverse molecular database of blood-brain barrier (BBB) permeability with chemical descriptors (CNS compounds) (dataset for ADME-T or drug discovery).
  • iCYP-MFE: Indentifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecular Fingerprint-embedded Encoding (with datasets) (standalone).
  • PredMS: a random Forest model for predicting metabolic stability of drug candidates in human liver microsomes (online).
  • NICEdrug.ch: a workflow for rational drug design and systems-level analysis of drug metabolism (online).
  • ToxProfiler: Toxicity-target profiler based on chemical similarity (online).
  • Cardiotoxicity: Structure-Based Prediction of hERG-Related Cardiotoxicity; In the suppl 8337 curated compounds extracted from ChEMBL (version 25) and the best hERG 3D model for docking studies (datasets).
  • hERG Inhibition: High-Throughput Chemical Screening and Structure-Based Models to Predict hERG Inhibition. Models and dataset 2022 (standalone).
  • CardioTox net: A robust predictor for hERG channel blockade via deep learning meta ensembling approaches (standalone).
  • ChAlPred: A web server for prediction of allergenicity of chemical compounds (online).
  • CyProduct: a Software Tool for Accurately Predicting the Byproducts of Human Cytochrome P450 Metabolism (standalone).
  • SolTranNet: predict (machine learning) aqueous solubility from a molecule’s SMILES representation (standalone).
  • LigAdvisor: a versatile and user-friendly web-platformfor drug design (online).
  • ADME@NCATS: ADME prediction using NCAT data (online).
  • ADME@NCATS: ADME prediction using NCAT data (standalone).
  • CovalentInDB: a comprehensive database facilitating the discovery of covalent inhibitors (online).
  • PCPD: Plant cytochrome P450 database and web-based tools for structural construction and ligand docking (online).
  • PharmSD: a novel AI-based computational platform for solid dispersion formulation design (online).
  • QSARINS‐Chem: A new platform‐independent software to profile chemicals for physico‐chemical properties, fate, and toxicity (also tutorials) (standalone).
  • VirtualTaste: a web server for the prediction of organoleptic properties of chemical compounds (online).
  • VigiBase: The unique global resource at the heart of the drive for safer use of medicines (online).
  • PK-DB: Pharmacokinetics database (online).
  • MetaADEDB: a comprehensive database on adverse drug events (online).
  • MUFFIN: Multi-Scale Feature Fusion for Drug–Drug Interaction (DDI) Prediction (standalone).
  • INTEDE: interactome of drug-metabolizing enzymes (online).
  • PK-DB: pharmacokinetics database for individualized and stratified computational modeling, an open database for pharmacokinetics information from clinical trials. Provides curated information on (i) characteristics of studied patient cohorts and subjects (e.g. age, bodyweight, smoking status, genetic variants); (ii) applied interventions (e.g. dosing, substance, route of application); (iii) pharmacokinetic parameters (e.g. clearance, half-life, area under the curve) and (iv) measured pharmacokinetic time-courses (online).
  • hERG data and models: Critical Assessment of Artificial Intelligence Methods for Prediction of hERG Channel Inhibition in the Big Data Era (standalone).
  • SYBA: SYnthetic BAyesian classifier (SYBA) is a Python package for the classification of organic compounds as easy-to-synthesize (ES) or hard-to-synthesize (ES) (standalone).
  • AqSolDB: A curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds (dataset).
  • AqSolDB: aqueous solubility prediction (online).
  • AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning (needs RDKIT) (standalone).
  • NetInfer: web server for prediction of targets and therapeutic and adverse effects (ADENet) via network-based inference methods, ATC code prediction, of pathway... etc... (online).
  • CPE-DB: An Open Database of Chemical Penetration Enhancers (skin) (online).
  • SCAM detective: The SCAM Detective application provides an alternative method for assessing the potential of chemicals to be putative aggregators and cause false-positive readouts in bioassays (standalone).
  • GLORYx: Prediction of the Metabolites Resulting from Phase 1 and Phase 2 Biotransformations of Xenobiotics (online).
  • CYPlebrity: Machine learning models for the prediction of inhibitors of cytochrome P450 enzymes (online).
  • ChemFLuo: a web-server for structure analysis and identification of fluorescent compounds (online).
  • Scopy: An integrated negative design Python library for desirable HTS/VS database design. Screnning COmpounds in PYthon, needs RDKIT (standalone).
  • moo-denovo: De novo drug design of targeted chemical libraries based on artificial intelligence and multi-objective optimization (standalone).
  • ToxicoDB: an integrated database to mine and visualize large-scale toxicogenomic datasets (toxicogenomic datasets) (online).
  • SuperCYPsPred: web server for the prediction of cytochrome activity (CYP1A2, CYP2C19, CYP2D6, CYP2C9 and CYP3A4) (online).
  • ADRriskestimator: The Development of a Scoring and Ranking Strategy for a Patient-Tailored Adverse Drug Reaction Prediction in Polypharmacy (drug combination) (online).
  • SynToxProfiler: An interactive analysis of drug combination synergy, toxicity and efficacy (online).
  • synergy: A Python library for calculating, analyzing, and visualizing drug combination synergy (standalone).
  • ToxTree: machine learning based model to predict hERG and Nav1.5 cardiotoxicity of a molecular compound at the outset of drug development process (standalone).
  • DeepHIT: a deep learning framework for prediction of hERG-induced cardiotoxicity (standalone, python 2.7).
  • NERDD: predicts the sites of metabolism (FAME) and metabolites (GLORY) of small organic molecules, flags compounds that are likely to interfere with biological assays (Hit Dexter), and identifies natural products and natural product derivatives in large compound collections (NP-Scout) (online).
  • Chemtrans: in silico chemical transformation module that generates virtual compounds from a seed compound, based on the known chemical transformation patterns (standalone).
  • hERG data and models 2018: The Catch-22 of Predicting hERG Blockade Using Publicly Accessible Bioactivity Data (python, standalone).
  • NaPLeS: a natural products likeness scorer (online and database).
  • InAADR: An Adverse Drug Reactions database for Drugs and Proteins (online).
  • VARIDT: variability of drug transporter database (online).
  • MolOpt: A web server for drug design using bioisosteric transformation (online).
  • CardPred: Computational determination (neural network) of hERG-related cardiotoxicity of drug candidates (dataset composed of 2130 compounds) (online).
  • CuDDI: a CUDA-Based Application for Extracting Drug-Drug Interaction Related Substance Terms from PubMed Literature (standalone).
  • ChemBioServer 2: a web-based pipeline for filtering, clustering and visualization of chemical compounds used in drug discovery(online).
  • FAF-Drugs4: PAINS, Veber, rule of 5, ppiHit profiler, 3/75, structural alerts, oral, phospholipidosis... traffic light... (it prepares cmpd collections and helps select molecules for optimization, remove duplicate, draw a compound and analysis...and FAF-QED) (online, input SDF or smiles).
  • ChemAGG: Structural Analysis and Identification of Colloidal Aggregators in Drug Discovery (and 12,119 aggregator structures in smiles, supplement file of the article) (online).
  • Decagon: Modeling polypharmacy side effects (drug–drug interactions) with graph convolutional networks (standalone).
  • LIVERTOX: up-to-date, accurate, and easily accessed information on the diagnosis, cause, frequency, patterns, and management of liver injury attributable to prescription and nonprescription medications (online).
  • PerMM: A Web Tool and Database for Analysis of Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules (online).
  • AOP-Wiki: adverse outcome pathway (online).
  • AOP-KB: Adverse Outcome Pathway Knowledge Base (OECD) (online and standalone).
  • AOPXplorer: Visualize Adverse Outcome Pathway Networks in Cytoscape (standalone).
  • Skin Doctor: Prediction of skin sensitization potential (online).
  • GLORY: Generator of the Structures of Likely Cytochrome P450 Metabolites Based on Predicted Sites of Metabolism (online).
  • eToxPred: a machine learning-based approach to estimate the toxicity of drug candidates (standalone).
  • Abstract Sifter: a comprehensive front-end system to PubMed (standalone, Microsoft Excel Windows).
  • NP-Scout: Machine Learning Approach for the Quantification and Visualization of the Natural Product-Likeness of Small Molecules (online).
  • Hit Dexter 3.0: Machine-Learning Models for the Prediction of Frequent Hitters (targets and cellular assays) (online).
  • SMARTCyp 3.0: Enhanced cytochrome P450 site-of-metabolism prediction server (online).
  • oral toxicity: Acute oral systemic toxicity dataset (standalone for Matlab).
  • hERGdb: integrated database for hERG blocking small molecules and predictions (large datasets available including negative compounds, for hERG and related channels involved in cardiotoxicity) (online).
  • VEGA: provides tens of QSAR models to predict tox, ecotox, environ, and phys-chem properties of chemical substances (standalone).
  • SARpy: automatic extraction of Structural Alerts (mainly Windows but also Unix standalone).
  • Pred-hERG: machine learning to predict hERG (online).
  • Tox21: Tox21's 10,000-compound library (Tox21 10K 2014) to build models and look for structure-activity relationships (online datasets).
  • ADMETlab: Systematic ADMET evaluation based on a comprehensively collected ADMET database (numerous models, Caco-2, Pgp, Skin, Ames, DILI....) online, input smiles or SDF.
  • ADMETlab: models of ADMETlab in binary files for expert users (Python2) (standalone).
  • CTD: The Comparative Toxicogenomics Database is a premier public resource for literature-based, manually curated associations between chemicals, gene products, phenotypes, diseases, and environmental exposures (online).
  • Tdm: a R package for therapeutic drug monitoring, can be used to estimate individual pharmacokinetic / pharmacodynamic (PK/PD) parameters with one or more drug serum/plasma observation obtained from a single subject or multiple subjects using JAGS interfaced through rjags (standalone).
  • CDPBC: A Software for Estimation of Concentration Dependent Plasma Binding Capacity of Small Molecule via docking (standalone).
  • ToxPi: ToxPi Graphical User Interface 2.0: dynamic exploration, visualization, and sharing of integrated data models (standalone).
  • ChemoTyper: tool that allows for searching and highlighting chemical chemotypes (chemical substructures or subgraphs) in datasets of molecules. Can be used to search for structural alerts (standalone).
  • eMolTox (174 predictions - off targets): In silico Drug Safety Analysis System (online, input smiles).
  • DDI predictor: a tool to optimize drug prescription (A tool to optimize drug prescription - CYP) (online).
  • OPERA: OPEn (q)saR App (models for predicting physicochemical preperties and environmental fate endpoints) (standalone).
  • CompTox Chemistry Dashboard EPA: a community data resource for environmental chemistry (online).
  • CompTox Chemistry Dashboard EPA: DrugBank data annotated at EPA (Environmental Protection Agency) (online).
  • Hit Dexter: Machine-learning Model for the Prediction of Frequent Hitters (online, input smiles).
  • vNN: Web Server for ADMET Predictions (variable nearest neighbor, cytotoxicity, mutagenicity, cardiotoxicity, drug-drug interactions, microsomal stability, and drug-induced liver injury), online, requires login.
  • ADReCS-Target: The Adverse Drug Reaction Classification System-Target Profile provides comprehensive information about ADRs caused by drug interaction with protein, gene and genetic variation (online, running?).
  • MouseTox: cytotoxicity assessment for small molecules (online, input smiles).
  • LimTox: text mining adverse event and toxicity associations of compounds, drugs and genes (online).
  • FAME2: Effective Machine Learning Model of Cytochrome P450 Regioselectivity (standalone available from authors).
  • FAME 3: Predicting the Sites of Metabolism in Synthetic Compounds and Natural Products for Phase 1 and Phase 2 Metabolic Enzymes (online and standalone).
  • Pred-Skin: chemically-induced skin sensitization (online, input smiles).
  • DrugMapper: a web resource to explore active pharmaceutical ingredients (online).
  • FDALabel: Online Label Repository.
  • FDALabel: for drug repurposing studies and beyond (online).
  • DrugBank: approved and experimental drugs (online).
  • DrugCentral: approved drugs (online).
  • NCATS Inxight: incorporates and unifies a wealth of data, including manually curated data supplied by the FDA and private companies, and provides marketing and regulatory status, rigorous drug ingredient definitions, biological activity, clinical use... (online).
  • AquaSolWeb: UG-RNN, predict aqueous solubility, deep learning (online input smiles).
  • XenoSite: metabolism P450, UGT (online, input smiles).
  • SwissADME: Compute physicochemical descriptors as well as predict pharmacokinetics properties and druglike nature of one or multiple small molecules (BBB, Cyp, Pgp...) (online, input smiles).
  • Lilly-MedChem-Rules: standalone 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.
  • Aggregator Advisor: online, input smiles.
  • QED: quantitative estimation of drug-likeness (online input SDF).
  • DrugMint: is a web server developed for predicting drug-likelihood of a compound (online).
  • Mcule: property calculator (online, input smiles).
  • OSIRIS: Property Explorer (standalone, the tool is also part of DataWarrior).
  • DrugLogit: Calculators (druglikeness) (online).
  • PharmGKB: comprehensive resource that curates knowledge about the impact of genetic variation on drug response for clinicians and researchers (online).
  • pkCSM: predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures (online, input smiles).
  • PASS: 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 (online).
  • admetSAR 3.0: web-service for prediction and optimization of chemical ADMET properties (online).
  • Transformer: Metabolism of Xenobiotics Database (online).
  • DailyMed: provides high quality information about marketed drugs (online).
  • The BioZyne P-gp: server uses a Support Vector Machine classifier
    to predict whether a compound is likely to be a substrate of the P-gp drug efflux pump (online, input smiles).
  • Molinspiration: physchem, bioactivity predictions on kinases, ion channels, enzyme, nuclear receptors, GPCR, proteases) (online, input smiles).
  • SOM prediction: CYP metabolism (online).
  • CredibleMeds.org: QTdrugs (torsadogenic risk) lists (hERG related, online).
  • SuperCYP: A collection of CYP enzymes and a tool to analyze cytochrome P450-mediated DDI, the new version is Transformer, see above the URL.
  • OCHEM: Many ADME/Tox QSAR models (online).
  • e-Drug3D-PK: Structure-Pharmacokinetic Parameters Data Set (online).
  • Dark chemical matter: datasets (supplement data, interesting for PAINS...etc).
  • CIPA: hERG cmpds database (online).
  • Drug-Induced Liver Injury Network: Dilin Liver toxicity (data online).
  • Endocrine Disruptome: predicts endocrine action of molecules against 16 structures, belonging to 12 nuclear receptors (online, input smiles).
  • hERGscreen: 3D pharmacophore models, natural products, some data online.
  • Drug Interaction Database: commercial tool
  • DIDB: Drug Interaction Database (online).
  • Pharmacogenetics Database: e-PKGene (online).