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

2 Citations (Scopus)

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

Fingerprint

Force Field
Molecular Dynamics Simulation
Repository
Molecular dynamics
Drugs
Ligands
Molecules
Computer simulation
Metadata
Pharmaceutical Preparations
Functional groups
Databases
Proteins
Substructure
Research
Immediately
Protein

ASJC Scopus subject areas

  • Statistics and Probability
  • Medicine(all)
  • Biochemistry
  • Molecular Biology
  • Computer Science Applications
  • Computational Theory and Mathematics
  • Computational Mathematics

Cite this

Ligandbook : An online repository for small and drug-like molecule force field parameters. / Domański, Jan; Beckstein, Oliver; Iorga, Bogdan I.

In: Bioinformatics, Vol. 33, No. 11, 01.06.2017, p. 1747-1749.

Research output: Contribution to journalArticle

Domański, Jan ; Beckstein, Oliver ; Iorga, Bogdan I. / Ligandbook : An online repository for small and drug-like molecule force field parameters. In: Bioinformatics. 2017 ; Vol. 33, No. 11. pp. 1747-1749.
@article{4eca5ed93cce4772a84b144ee357c89b,
title = "Ligandbook: An online repository for small and drug-like molecule force field parameters",
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.",
author = "Jan Domański and Oliver Beckstein and Iorga, {Bogdan I.}",
year = "2017",
month = "6",
day = "1",
doi = "10.1093/bioinformatics/btx037",
language = "English (US)",
volume = "33",
pages = "1747--1749",
journal = "Bioinformatics",
issn = "1367-4803",
publisher = "Oxford University Press",
number = "11",

}

TY - JOUR

T1 - Ligandbook

T2 - An online repository for small and drug-like molecule force field parameters

AU - Domański, Jan

AU - Beckstein, Oliver

AU - Iorga, Bogdan I.

PY - 2017/6/1

Y1 - 2017/6/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85021340458&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85021340458&partnerID=8YFLogxK

U2 - 10.1093/bioinformatics/btx037

DO - 10.1093/bioinformatics/btx037

M3 - Article

VL - 33

SP - 1747

EP - 1749

JO - Bioinformatics

JF - Bioinformatics

SN - 1367-4803

IS - 11

ER -