3D-Lab: a collaborative web-based platform for molecular modeling. (September 2016)

• Record Type: Journal Article
• Authors: Grebner, Christoph; Norrby, Magnus; Enström, Jonatan; Nilsson, Ingemar; Hogner, Anders; Henriksson, Jonas; Westin, Johan; Faramarzi, Farzad; Werner, Philip; Boström, Jonas
• Is Part Of: Future medicinal chemistry. Volume 8:Number 14(2016)
• Page Start: 1739
• Page End: 1752
• Publication Date: 2016-09
• Subjects: 3D visualization -- drug design -- high-performance computing -- molecular modeling -- open source -- usability -- virtual reality -- virtual screening; Pharmaceutical chemistry -- Periodicals; 615.19005
• DOI: 10.4155/fmc-2016-0081
• Languages: English
• ISSNs: 1756-8919

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'.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.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.