HybridMolDB: a manually curated database dedicated to hybrid molecules for chemical biology and drug discovery

Summary Hybrid molecule-based drug design is the combination of two or more pharmacophoric moieties from identical or non-identical bioactive molecules, or known identical or non-identical bioactive molecules, into a single chemical entity. This strategy may be used to achieve better affinity and efficacy, or improved properties compared to the parent molecules, to interact with two or multiple targets, to reduce undesirable side effects, to decrease drug-drug interactions or to reduce emergence of drug resistance. The approach offers the prospect of better drugs for the treatment of many human diseases. Research activity in this area is increasing and has attracted many practitioners worldwide. To accelerate the design and discovery of new hybrid molecule-based drugs, it is essential to properly collect and annotate experimental data obtained from known hybrid molecules. To address this need, we have developed HybridMolDB, a manually curated database dedicated to hybrid molecules for chemical biology and drug discovery. It contains structures, manually annotated design protocols, pharmacological data, some physicochemical, ligand efficiency, drug-likeness and ADMET characteristics, and the biological targets of known hybrid molecules. HybridMolDB supports a range of query types, including searches by extensive text, protein sequence, chemical structure similarity and property ranges. Availability HybridMolDB is freely available at http://www.idruglab.com/HybridMolDB/index.php . Contact [email protected] .