title: 3D-Lab: a collaborative web-based platform for molecular modeling.
abstract: 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'.
  
  
  
  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.
  
  
  
  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.
authors: Medicinal Chemistry Department, CVMD iMED, AstraZeneca, S-431 83 Mölndal, Sweden.
authors: Christoph
authors: C
authors: Grebner
authors: Medicinal Chemistry Department, CVMD iMED, AstraZeneca, S-431 83 Mölndal, Sweden.
authors: Magnus
authors: M
authors: Norrby
authors: Medicinal Chemistry Department, CVMD iMED, AstraZeneca, S-431 83 Mölndal, Sweden.
authors: Jonatan
authors: J
authors: Enström
authors: Medicinal Chemistry Department, CVMD iMED, AstraZeneca, S-431 83 Mölndal, Sweden.
authors: Ingemar
authors: I
authors: Nilsson
authors: Medicinal Chemistry Department, CVMD iMED, AstraZeneca, S-431 83 Mölndal, Sweden.
authors: Anders
authors: A
authors: Hogner
authors: Research Discovery Informatics, AstraZeneca, Mölndal, S-431 83 Mölndal, Sweden.
authors: Jonas
authors: J
authors: Henriksson
authors: Research Discovery Informatics, AstraZeneca, Mölndal, S-431 83 Mölndal, Sweden.
authors: Johan
authors: J
authors: Westin
authors: Research Discovery Informatics, AstraZeneca, Mölndal, S-431 83 Mölndal, Sweden.
authors: Farzad
authors: F
authors: Faramarzi
authors: Research Discovery Informatics, AstraZeneca, Mölndal, S-431 83 Mölndal, Sweden.
authors: Philip
authors: P
authors: Werner
authors: Medicinal Chemistry Department, CVMD iMED, AstraZeneca, S-431 83 Mölndal, Sweden.
authors: Jonas
authors: J
authors: Boström
mesh_terms: D015195:Drug Design; D006801:Humans; D020407:Internet; D008024:Ligands; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D008024:Ligands; D004364:Pharmaceutical Preparations
keywords: 3D visualization; drug design; high-performance computing; molecular modeling; open source; usability; virtual reality; virtual screening