Table 2.

Available compound queries in TDR targets

Query group	Data types available for querying
Text-based searches
Names & Annotations	Compound names or synonyms; Database identifiers (e.g. ChEMBL, PubChem); InCHI and InCHI key identifiers
Chemical Properties	Molecular weight; LogP octanol/water partition coefficient; number of H donors and acceptors, number of flexible bonds and number of matching Ro5 (Lipinski)
Compound formula	Search by compounds containing a specific number (e.g. 3) of defined atoms (e.g. Cl, F, Br, N)
Bioactivity	Text search on assay descriptions; numerical search for values in assays (e.g. IC50 < 5 μM)
Orphan compounds	Search for compounds that have bioactivity reports in whole-organism or whole-cell assays but lack target and mechanism information (orphans inhibitor/drugs)
Compounds with targets	Find compounds that have target information and mechanism based assays
Structure-based searches
Compound similarity	Draw/paste compound or fragment 2D structure and search for similar compounds. Search is based on matching of chemical fingerprints
Compound substructure	Draw/paste compound or fragment 2D structure and search for compounds in the database that contain the query fragment.