Alexandre Borrel1,2, Nicole C Kleinstreuer2,3, Denis Fourches1. 1. Department of Chemistry, Bioinformatics Research Center, North Carolina State University, Raleigh, NC, USA. 2. Division of Intramural Research/Biostatistics and Computational Biology Branch. 3. National Toxicology Program Interagency Center for the Evaluation of Alternative Toxicological Methods, NIEHS, RTP, Research Triangle, NC, USA.
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. Availability and implementation: The webserver is freely available at http://www.chemmaps.com.
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. Availability and implementation: The webserver is freely available at http://www.chemmaps.com.
Authors: Vivian Law; Craig Knox; Yannick Djoumbou; Tim Jewison; An Chi Guo; Yifeng Liu; Adam Maciejewski; David Arndt; Michael Wilson; Vanessa Neveu; Alexandra Tang; Geraldine Gabriel; Carol Ly; Sakina Adamjee; Zerihun T Dame; Beomsoo Han; You Zhou; David S Wishart Journal: Nucleic Acids Res Date: 2013-11-06 Impact factor: 16.971
Authors: José L Medina-Franco; Norberto Sánchez-Cruz; Edgar López-López; Bárbara I Díaz-Eufracio Journal: J Comput Aided Mol Des Date: 2021-06-18 Impact factor: 4.179