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