Open source molecular modeling

Somayeh Pirhadi; Jocelyn Sunseri; David Ryan Koes

doi:10.1016/j.jmgm.2016.07.008

Open source molecular modeling

J Mol Graph Model. 2016 Sep:69:127-43. doi: 10.1016/j.jmgm.2016.07.008. Epub 2016 Jul 30.

Authors

Somayeh Pirhadi¹, Jocelyn Sunseri², David Ryan Koes³

Affiliations

¹ Young Researchers and Elites Club, Science and Research Branch, Islamic Azad University, Tehran, Iran.
² Department of Computational and Systems Biology, University of Pittsburgh, United States.
³ Department of Computational and Systems Biology, University of Pittsburgh, United States. Electronic address: dkoes@pitt.edu.

Abstract

The success of molecular modeling and computational chemistry efforts are, by definition, dependent on quality software applications. Open source software development provides many advantages to users of modeling applications, not the least of which is that the software is free and completely extendable. In this review we categorize, enumerate, and describe available open source software packages for molecular modeling and computational chemistry. An updated online version of this catalog can be found at https://opensourcemolecularmodeling.github.io.

Keywords: Cheminformatics; Molecular modeling; Open source; Software.

Publication types

Review
Research Support, N.I.H., Extramural

MeSH terms

Drug Evaluation, Preclinical
Internet
Ligands
Models, Molecular*
Quantitative Structure-Activity Relationship
Quantum Theory
Software
Thermodynamics

Substances

Ligands

Abstract

Publication types

MeSH terms

Substances

Grants and funding