Exploring Drug Space with ChemMaps.com

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 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 © The Author(s) (2018). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com This article is published and distributed under the terms of the Oxford University Press, Standard Journals Publication Model (https://academic.oup.com/journals/pages/about_us/legal/notices) http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Bioinformatics Oxford University Press

Exploring Drug Space with ChemMaps.com

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Publisher
Oxford University Press
Copyright
© The Author(s) (2018). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com
ISSN
1367-4803
eISSN
1460-2059
D.O.I.
10.1093/bioinformatics/bty412
Publisher site
See Article on Publisher Site

Abstract

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 © The Author(s) (2018). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com This article is published and distributed under the terms of the Oxford University Press, Standard Journals Publication Model (https://academic.oup.com/journals/pages/about_us/legal/notices)

Journal

BioinformaticsOxford University Press

Published: May 22, 2018

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