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3D-Lab: a collaborative web-based platform for molecular modeling.

Authors :
Grebner C
Norrby M
Enström J
Nilsson I
Hogner A
Henriksson J
Westin J
Faramarzi F
Werner P
Boström J
Source :
Future medicinal chemistry [Future Med Chem] 2016 Sep; Vol. 8 (14), pp. 1739-52. Date of Electronic Publication: 2016 Aug 31.
Publication Year :
2016

Abstract

Aim: The use of 3D information has shown impact in numerous applications in drug design. However, it is often under-utilized and traditionally limited to specialists. We want to change that, and present an approach making 3D information and molecular modeling accessible and easy-to-use 'for the people'.<br />Methodology/results: A user-friendly and collaborative web-based platform (3D-Lab) for 3D modeling, including a blazingly fast virtual screening capability, was developed. 3D-Lab provides an interface to automatic molecular modeling, like conformer generation, ligand alignments, molecular dockings and simple quantum chemistry protocols. 3D-Lab is designed to be modular, and to facilitate sharing of 3D-information to promote interactions between drug designers. Recent enhancements to our open-source virtual reality tool Molecular Rift are described.<br />Conclusion: The integrated drug-design platform allows drug designers to instantaneously access 3D information and readily apply advanced and automated 3D molecular modeling tasks, with the aim to improve decision-making in drug design projects.

Details

Language :
English
ISSN :
1756-8927
Volume :
8
Issue :
14
Database :
MEDLINE
Journal :
Future medicinal chemistry
Publication Type :
Academic Journal
Accession number :
27577860
Full Text :
https://doi.org/10.4155/fmc-2016-0081