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Exploring Drug Space with ChemMaps.com

Alexandre Borrel, Nicole Kleinstreuer, and Denis Fourches.
Bioinformatics (2018) DOI: https://doi.org/10.1093/bioinformatics/bty412 PMID: 29790904


Publication


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 8,000 approved, in development, and rejected drugs, as well as over 47,000 environmental chemicals.
AVAILABILITY: The webserver is freely available at https://www.chemmaps.com.
CONTACT: dfourch@ncsu.edu.

Figures


Figure 1. Screenshot of the ChemMaps.com main window.

Each compound is represented using a dynamic star. Map also includes: (A) search engine, (B) descriptor panel including the names and properties of the compound selected by the user, and (C) a control panel for compound drawing options, selection, and color schemes according to various filters and properties.