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

  The IUPHAR/BPS Guide to Pharmacology is an excellent reference website containing a searchable database of drug targets, ligands, and diseases.

• DrugBank | Drug database

  DrugBank is a convenient secondary database to look up drug properties, references, and other information when starting a search on an investigational or clinical molecule.

• DrugCentral | Drug property database

  DrugCentral offers a searchable database of drugs with annotated properties collected from the literature along with some calculated properties

• PubChem | Molecule database

  NIH's PubChem is an open database with comprehensive links on literature, patents, assays, and other information on compounds.

• ChEMBL Database | Database of bioactive molecules

  The ChEMBL Database collects chemical, biocactivity, and genomic data on molecules with drug-like properties.

• ChemSpiderCompound database

  Owned by the RSC, ChemSpider is a database of more than 120 million compounds with structures, properties, and other data.

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

  Chemical Entities of Biological Interest (ChEBI) is a searchable database of small molecules that are biologically active.

• CompTox Chemicals Dashboard | Chemical toxicity database

  The CompTox Chemicals Database, run by the US EPA, is a collection of toxicity and exposure data for more than 1 million compounds.

Patents & Withdrawn Drugs

• PATENTSCOPE | International patent database

  WIPO's PATENTSCOPE is the most comprehensive searchable database for international patents.

• SureChEMBL | Drug patent and properties database

  SureChEMBL extracts data and structures of compounds from patents. It's a good resource for exploring molecules in drug discovery.

• Withdrawn 2.0 | Database of withdrawn drugs

  Withdrawn is a curated database of drugs that have been withdrawn for various reasons. It includes information like side effects, toxicity, and targets. The database is a valuable educational source to learn about what to be careful of when designing new drugs and why.

Industry & CRO Resources

• Biocom CRO Directory | CRO directory

  Biocom is a trade group of industry suppliers that maintains a directory of CROs that can be useful when looking for partners.

Clinical & Regulatory Resources

• ClinicalTrials.gov | Clinical trials database

  The US NIH's Clinical Trials database is a powerful tool to find primary data and status updates on investigational molecules.

• ClinicalTrialsRegister.eu | Clinical trials database

  The EU Clinical Trials Register is a database of primary data and status updates on investigational molecules in the EU.

• FDA Orange Book | Drug patent and properties database

  The FDA Orange Book contains information about patented drugs, including expiration dates on APIs and formulations.

• Drugs@FDA | FDA Approved Drugs database

  Drugs@FDA is a searchable database of information on almost all drugs approved by the FDA. Information includes drug approval history and postmarket drug safety and medication guides.

• FDA Online Label Repository | FDA drug label database

  The FDA is ultimately the most trustworthy and reliable source of drug-related information online. This website contains a searchable database of approved drugs with links to primary data. The FDA also has some online tools to do deep searches on all labels.

• RxList | Drug information database

  RxList is an easily searchable and readable database of drug properties, side effects, trial information, and more extracted from drug labels.

• CenterWatch | Clinical trial information database

  CenterWatch collects clinical trial information for both professionals and patients.

• Merck Manuals | Drug information database

  The Merck Manuals are a well-known collection of drug data and information.

• Citeline | Database of clinical development information

  Citeline is a commercial database of information on clinical programs with information on topics like regulatory planning, clinical sites and investigators, and patient enrollment useful for preparing for development issues.

• Cortellis | Database of investigational and approved drug information

  Cortellis is well-annotated commercial database of information on everything drug-related, from drug discovery to clinical development to commercialization.

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

  CDEK is an open database of information on clinical candidates, with trial details and links out to other databases.