Drug Discovery Websites and Databases

This table contains a list of some of the best drug discovery websites, online databases, and other online resources for drug hunters. If you have a suggestion that we’ve missed, feel free to reach out to info@drughunter.com.

Guide to Pharmacologyhttps://www.guidetopharmacology.org/#Pharmacology DatabaseThe IUPHAR/BPS Guide to Pharmacology is an excellent reference website containing details on various classes of drug targets, ligands, and diseases.
Assay Guidance Manualhttps://www.ncbi.nlm.nih.gov/books/NBK53196/#Pharmacology eBookThe Assay Guidance Manual is the ultimate reference for details surrounding assays for biological activity. Maintained by Eli Lilly scientists and the NCATS, it's widely regarded as the "tome" for in vitro pharmacology.
drugbank.comhttps://drugbank.com/#Drug DatabaseDrugbank.com is a convenient secondary database to look up drug properties, references, etc. when starting a search on an investigational or clinical molecule.
DrugCentralhttps://drugcentral.org/Drug property databaseDrugCentral has a searchable database of drugs with certain annotated properties from the literature and calculated properties.
FDA Drug Labelshttps://labels.fda.gov/#FDA Drug LabelsThe FDA is ultimately the most trustworthy and reliable source of any drug-related information online. The website is actually very easy to search and navigate, and links to all the primary data you need for approved drugs. The FDA has some online tools to do deep searches on all labels as well.
clinicaltrials.govhttps://www.clinicaltrials.gov/#Clinical Trials DatabaseThe US NIH's Clinical Trials database is a powerful tool to find primary data and status updates on investigational molecules. I often search molecule IDs using "other terms".
clinicaltrialsregister.euhttps://www.clinicaltrialsregister.eu/ctr-search/searchClinical Trials DatabaseA similar database for clinical trials conducted in the EU
PDBhttps://www.rcsb.org/#Protein crystal structure databaseThe PDB is an incredible trove of highly curated structural information and links to primary references. Whenever I start a new target, I look through as many PDB codes of related protein-inhibitor complexes (if available) as possible to understand what I'm physically dealing with.
FDA Orange Bookhttps://www.accessdata.fda.gov/scripts/cder/ob/index.cfm#Drug patent and properties databaseThe FDA Orange Book contains information about everything related to drugs that have been patented, including expiration dates on APIs, formulations, etc.
PATENTSCOPEhttps://www.wipo.int/patentscope/en/#Worldwide patent databaseThe WIPO patent database is the most comprehensive searchable source for original patents online.
bindingdb.orghttps://www.bindingdb.org/bind/index.jsp#Binding data and co-crystal structure databaseBindingdb.org is a highly curated bank of binding data extracted from publications and patents and crystal structure annotations. It's a great place to start to find previously identified inhibitors for a target class.
Binding MoaDhttp://bindingmoad.org/#Co-crystal structural databaseMoaD ("Mother of all Databases") is a highly curated subset of the PDB of every high-quality example of protein-ligand binding. It is easily searchable with chemical substructures for ligands.
chemicalprobes.orghttps://www.chemicalprobes.org/#Chemical probe databaseThe chemical probes database is a high-quality manually curated set of compounds with more trustworthy biological activity. Before starting a biological study it is good to check for a curated tool here - the literature is replete with time-wasting bad actors.
PubChemhttps://pubchem.ncbi.nlm.nih.gov/#Molecule databasePubChem is maintained by the NIH, and contains comprehensive links on literature, patents, assays, etc. on any given compound.
Withdrawnhttp://cheminfo.charite.de/withdrawn/index.html#Database of withdrawn drugsWithdrawn is a useful, curated database of drugs that have been withdrawn for various reasons. A very valuable educational source for what to be careful of and why.
SwissBioisosterehttp://www.swissbioisostere.ch/#Isostere searchSwissBioisostere is a useful brainstorming tool that suggests isosteric replacements for a given input.
GPCR databasehttps://gpcrdb.org/#GPCR databaseGPCRDB is a database on everything about GPCRs, with tools including sequence alignment and ligand sites.
PKI databasehttps://www.icoa.fr/pkidb/#Kinase inhibitor databasePKIDB is a database collecting all tyrosine kinase inhibitors (TKIs) in clinical trials.
MRC Kinase Profilinghttp://www.kinase-screen.mrc.ac.uk/kinase-inhibitors#TKI activity databaseThe MRC database has selectivity/activity data for a large number of known kinase inhibitors.
UniProthttps://www.uniprot.org/#Protein sequence informationUniProt provides useful tools to conduct sequence alignments and similarity searches between proteins of interest.
Rxlisthttps://www.rxlist.com/script/main/hp.asp#Drug information databaseRxlist is a more easily searchable and readable database of drug properties (symptoms, trial information, etc.) extracted from drug labels.
BioComhttps://biocomcro.org/cro-directory/#CRO DirectoryBiocom is a trade group of industry suppliers that maintains a directory of suppliers that can be useful when looking for partners.
Pharmaceutical Outsourcinghttps://www.pharmoutsourcing.com/25413-Contract-Pharmaceutical-Services-Clinical-Trial-Services/25415-Contract-Research-Organizations-Contract-Research-Services-CRO-Services/#CRO DirectoryThis page has a comprehensive list of potential partners for the drug development process, though it is not the easiest to navigate.
CDEKhttp://cdek.wustl.edu/#Clinical experience databaseCDEK is an open database of information on clinical candidates, with trial dates and links out to other databases.
Cortellishttps://www.cortellis.com/intelligence/login.do#Database of investigational and approved drug informationCortellis is well-annotated commercial database of information on everything drug-related, including forecast annual sales, patents, competitors, etc.
Pharmaprojectshttps://pharmaintelligence.informa.com/products-and-services/data-and-analysis/pharmaprojects#Database of commercial drug programs and statusPharmaprojects is a commercial database of information on pipeline programs with development status, trends, and therapeutic class status, maintained by Informa.
Citelinehttps://pharmaintelligence.informa.com/products-and-services/data-and-analysis/citeline#Database of clinical development informationCiteline (Trialtrove, etc.) is a commercial database of information on clinical programs with information on clinical sites and investigators, patient enrollment, etc. useful for preparing for development issues well in advance.
KLIFSklifs.netKinase Structural DatabaseA searchable database of kinase ligands with links to their PDBs.

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