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

ABSTRACT:

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 htt

SUBMITTER: Domanski J 

PROVIDER: S-EPMC5447236 | biostudies-literature | 2017 Jun

REPOSITORIES: biostudies-literature