Drug Discovery Resources

Drug Discovery Tools & Databases

TargetDys Informatics is a growing hub of easy-to-understand drug discovery resources.

We make it simple for professionals to gain practical insights without wading through countless textbooks.

Medicinal Chemistry & Design Tools

• SwissBioisostere | Isostere database

  • Suggests isosteric replacements for molecular fragments

  • Supports scaffold hopping and lead optimization

• SwissADME | ADMET prediction tool

  • Computes physicochemical properties (LogP, solubility, TPSA)

  • Predicts absorption and lipophilicity reliably

• admetSAR | ADMET prediction tool

  • Extensive ADMET database with broad coverage

  • Unique absorption modeling compared to other tools

• BioTransformer 3.0 | ADMET prediction tool

  • Comprehensive ADMET predictions across all properties

  • Accurate coverage of absorption, distribution, metabolism, excretion, and toxicity

• DrugLogit | Drug-like prediction tool

  • Classifies compounds as drug or non-drug

  • Predicts therapeutic category for early triage

• FAF-Drugs4 | ADMET prediction tool

  • Filters large compound libraries efficiently

  • Estimates solubility (Log S) and lipophilicity (Log P)

• MetaTox | ADMET prediction tool

  • Predicts metabolic pathways of structures

  • Assesses toxicity risks of proposed compounds

• NERDD | ADMET prediction tool

  • Focused on CYP substrate/inhibitor activity

  • Predicts metabolic liabilities related to CYP enzymes

• OCHEM | ADMET prediction tool

  • Provides CYP450 metabolism predictions

  • Offers solubility estimates close to experimental values.

• OSCADD | ADMET prediction tool

  • Hosts multiple drug discovery tools in one platform

  • Includes inhibitor prediction, ADMET properties, and toxicity modules

• pkCSM | ADMET prediction tool

  • Uses graph-based signatures for PK predictions

  • Covers absorption, distribution, metabolism, and excretion

• PreADMET | ADMET prediction tool

  • Estimates intestinal absorption (Caco-2, HIA)

  • Strong predictor of permeability characteristics

• SMARTCyp | ADMET prediction tool

  • Predicts metabolic stability of molecules

  • Identifies CYP sites of metabolism

• vNN-ADMET | ADMET prediction tool

  • Employs variable nearest-neighbor methodology

  • Enables building custom ADMET prediction models

• Way2Drug - PASS Online | ADMET prediction tool

  • Multi-functional predictor of drug properties

  • Covers mechanisms of action, ADMET, and metabolic sites

Protein Sequence & Structure Databases

• UniProt | Protein sequence resource

  • Provides curated protein sequence data

  • Offers tools for sequence alignments and similarity searches

• RCSB Protein Data Bank (PDB) | Protein crystal structure database

  • Repository of highly curated protein crystal structures

  • Includes links to primary references and protein–inhibitor complexes

• Cambridge Structural Database (CSD) | Crystal structure database

  • World’s largest database of curated small-molecule crystal structures

  • Covers organic and metal-organic compounds with enhanced metadata

• KLIFS | Kinase structural database

  • Searchable database of kinase structures

  • Provides ligand-binding information with direct PDB links

• MRC Kinase Profiling Inhibitor Database | TKI activity database

  • Collects selectivity and activity data for kinase inhibitors

  • Useful for profiling TKIs across multiple targets

• GPCRdb | GPCR database

  • Comprehensive GPCR-focused database

  • Includes crystal structures, sequence alignments, and ligand data

Target-Specific Databases

Binding & Bioactivity Data

• BindingDB | Binding data database

  • Curated database of binding data from publications, patents, and crystal structures

  • Useful for identifying previously reported inhibitors for a target class

• Chemical Probes Portal | Chemical probe database

  • High-quality, manually curated database of biologically active compounds

  • Includes expert reviews to help avoid unreliable or misleading chemical tools

• PKIDB | Kinase inhibitor database

  • Curated collection of protein kinase inhibitors in clinical trials

  • Focused on tracking TKIs with clinical relevance and development status

Genomics & Pharmacogenomics

• PharmGKB | Pharmacogenomics tool

  • Collects curated information on how genetic variation influences drug responses

  • Supports pharmacogenomic research and personalized medicine approaches

• Targets | Drug target tool

  • Integrates GWAS and functional genomic data to identify disease-associated targets

  • Facilitates systematic prioritization of drug targets for therapeutic development

Specialized Structural & Visualization Tools

• The Most Common Linkers in Bioactive Molecules and Their Bioisosteric Replacement Network | ChemRxiv paper

  • Collects linkers from bioactive molecules and describes their properties

  • Provides a method for searching similar linkers for medicinal chemistry

• Database of 4 Million Medicinal Chemistry-Relevant Ring Systems | J. Chem. Inf. Model. paper

  • Contains 4 million curated ring systems relevant to drug design

  • Offers a massive resource for scaffold and ring exploration

• Ring Replacement Recommender | Isostere database

  • Suggests analogs of ring systems based on structure–activity data

  • Useful for isosteric replacement and scaffold optimization

• Molecule Cloud Generator | Molecular cluster visualization tool

  • Visualizes large collections of molecules in cluster “clouds”

  • Highlights common structural features from high-throughput or virtual screens

Pharmacology & Drug Databases

• IUPHAR/BPS Guide to Pharmacology | Pharmacology database

  • Searchable database of drug targets, ligands, and diseases

  • Excellent reference for pharmacology research and drug–target relationships

• DrugBank | Drug database

  • Secondary database for drug properties, references, and clinical data

  • Convenient starting point for investigational or approved molecules

• DrugCentral | Drug property database

  • Searchable database of drugs with annotated and calculated properties

  • Curated from literature for reliable drug property information

• PubChem | Molecule database

  • Open NIH database with literature, patents, assays, and compound data

  • Comprehensive links for chemical and biological information

• ChEMBL Database | Database of bioactive molecules

  • Collects bioactivity and genomic data on drug-like molecules

  • Widely used for medicinal chemistry and drug discovery projects

• ChemSpiderCompound database

  • RSC-owned database of over 120 million compounds

  • Includes structures, properties, and curated chemical data

• Chemical Entities of Biological Interest (ChEBI) | Small molecule database

  • Searchable database of biologically active small molecules

  • Focused on chemical entities relevant to biology and medicine

• CompTox Chemicals Dashboard | Chemical toxicity database

  • US EPA database of toxicity and exposure data for 1M+ compounds

  • Useful for environmental and toxicological assessments

Patents & Withdrawn Drugs

• PATENTSCOPE | International patent database

  • WIPO’s comprehensive searchable database for international patents

  • Covers global filings, making it a key resource for prior art searches

• SureChEMBL | Drug patent and properties database

  • Extracts compound structures and data directly from patents

  • Useful for exploring molecules disclosed in drug discovery patents

• Withdrawn 2.0 | Database of withdrawn drugs

  • Curated database of drugs withdrawn for safety or efficacy reasons

  • Includes side effects, toxicity, and targets — valuable for learning pitfalls in drug design

Industry & CRO Resources

• Biocom CRO Directory | CRO directory

  • Maintained by Biocom, a trade group of industry suppliers

  • Provides a searchable directory of Contract Research Organizations (CROs) for partnership opportunities

Clinical & Regulatory Resources

• ClinicalTrials.gov | Clinical trials database

  • Database of primary data and status updates on investigational molecules

  • Covers US-based and international clinical studies

• ClinicalTrialsRegister.eu | Clinical trials database

  • Database of trial data and updates for investigational molecules in the EU

  • Useful for monitoring European regulatory progress

• FDA Orange Book | Drug patent and properties database

  • Contains information on patented drugs and API/formulation expiration dates

  • Key resource for intellectual property and exclusivity timelines

• Drugs@FDA | FDA Approved Drugs database

  • Searchable database of almost all FDA-approved drugs

  • Includes approval history, safety updates, and medication guides

• FDA Online Label Repository | FDA drug label database

  • Searchable FDA database of approved drug labels with primary data links

  • Reliable source for deep searches on drug labeling information

• RxList | Drug information database

  • Readable database of drug properties, side effects, and trial info

  • Extracted from drug labels for easy reference

• CenterWatch | Clinical trial information database

  • Collects trial information for professionals and patients

  • Provides accessible listings of ongoing studies

• Merck Manuals | Drug information database

  • Well-known collection of drug data and medical information

  • Trusted educational reference for clinicians and researchers

• Citeline | Database of clinical development information

  • Commercial database covering regulatory planning, sites, investigators, and enrollment

  • Useful for preparing development strategies and trial logistics

• Cortellis | Database of investigational and approved drug information

  • Commercial, well-annotated database spanning discovery to commercialization

  • Covers investigational and approved drugs with regulatory context

• Clinical Drug Experience Knowledgebase (CDEK) | Clinical experience database

  • Open database of clinical candidates with trial details

  • Links out to other databases for comprehensive coverage