Ligandbook: an online repository for small and drug-like molecule force field parameters

• DOI: 10.1093/bioinformatics/btx037
• Publication Date: 2017-01-28T01:25:31Z
• Authors: Jan Domański; Oliver Beckstein; Bogdan I Iorga
• Keywords: Force Field; Identification

Abstract Summary Ligandbook is a public database and archive for force field parameters of small drug-like molecules. It repository parameter sets that are part published work but not easily available to the community otherwise. Parameter can be downloaded immediately used in molecular dynamics simulations. The versioned with full histories carry unique identifiers facilitate reproducible research. Text-based search on rich metadata chemical substructure allow precise identification desired compounds or functional groups. enables rapid set up simulations ligands protein-ligand complexes. Availability Implementation online at https://ligandbook.org supports all modern browsers. Parameters searched without registration, including access through programmatic RESTful API. Deposition files requires free user registration. implemented PHP Symfony2 framework TCL scripts using CACTVS toolkit. Supplementary information data Bioinformatics online.