Development of a virtual reality platform for effective communication of structural data in drug discovery

J Mol Graph Model. 2019 Jun;89:234-241. doi: 10.1016/j.jmgm.2019.03.010. Epub 2019 Mar 12.

Abstract

In drug discovery, structural knowledge of a target enables structure-based design approaches and thereby reduces the time and labor required to develop a therapy. Whilst molecular graphics frameworks coupled with computational analysis are now ubiquitous tools for the structural and computational biologist, sharing the detailed visualization and derived structural information with non-expert users still presents a challenge. Here we describe an intuitive virtual world for viewing, manipulating, and modifying chemical and macromolecular structures in a fully immersive and collaborative 3D environment. By reducing the barriers to viewing and interacting with structural data, structural analysis can be democratized to a general scientist, which in turn fosters novel collaboration, ideas, and findings in structural biology and structure-based drug discovery.

MeSH terms

  • Binding Sites
  • Computational Biology
  • Drug Design
  • Drug Discovery*
  • Humans
  • Ligands
  • Protein Binding
  • Quantitative Structure-Activity Relationship*
  • Receptor-Interacting Protein Serine-Threonine Kinase 2 / antagonists & inhibitors
  • Receptor-Interacting Protein Serine-Threonine Kinase 2 / chemistry
  • Software
  • User-Computer Interface
  • Virtual Reality*

Substances

  • Ligands
  • Receptor-Interacting Protein Serine-Threonine Kinase 2