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

Jan Domański, Oliver Beckstein, Bogdan I. Iorga

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)1747-1749
Number of pages3
JournalBioinformatics
Volume33
Issue number11
DOIs
StatePublished - Jun 1 2017

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ASJC Scopus subject areas

  • Statistics and Probability
  • Biochemistry
  • Molecular Biology
  • Computer Science Applications
  • Computational Theory and Mathematics
  • Computational Mathematics

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