Exploring drug space with ChemMaps.com

Abstract

Motivation: Easily navigating chemical space has become more important due to the increasing size and diversity of publicly-accessible databases such as DrugBank, ChEMBL or Tox21. To do so, modelers typically rely on complex projection techniques using molecular descriptors computed for all the chemicals to be visualized. However, the multiple cheminformatics steps required to prepare, characterize, compute and explore those molecules, are technical, typically necessitate scripting skills, and thus represent a real obstacle for non-specialists. Results: We developed the ChemMaps.com webserver to easily browse, navigate and mine chemical space. The first version of ChemMaps.com features more than 8000 approved, in development, and rejected drugs, as well as over 47 000 environmental chemicals.