Ligandbook: an online repository for small and drug-like molecule force field parameters
Jan Domanski1,2, Oliver Beckstein3,4, Bogdan I Iorga5
1Department of Biochemistry, University of Oxford, Oxford, UK.
Summary:
Ligandbook is a public database and archive for force field parameters of small and drug-like molecules. It is a repository for parameter sets that are part of published work but are not easily available to the community otherwise. Parameter sets can be downloaded and immediately used in molecular dynamics simulations. The sets of parameters are versioned with full histories and carry unique identifiers to facilitate reproducible research. Text-based search on rich metadata and chemical substructure search allow precise identification of desired compounds or functional groups. Ligandbook enables the rapid set up of reproducible molecular dynamics simulations of ligands and protein-ligand complexes.
Availability And Implementation:
Ligandbook is available online at https://ligandbook.org and supports all modern browsers. Parameters can be searched and downloaded without registration, including access through a programmatic RESTful API. Deposition of files requires free user registration. Ligandbook is implemented in the PHP Symfony2 framework with TCL scripts using the CACTVS toolkit.
Contact:
oliver.beckstein@asu.edu or bogdan.iorga@cnrs.fr ; contact@ligandbook.org .
Supplementary Information:
Supplementary data are available at Bioinformatics online.
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