Interpretability of SAR/QSAR Models of any Complexity by Atomic Contributions

G Marcou; D Horvath; V Solov'ev; A Arrault; P Vayer; A Varnek

doi:10.1002/minf.201100136

Interpretability of SAR/QSAR Models of any Complexity by Atomic Contributions

Mol Inform. 2012 Sep;31(9):639-42. doi: 10.1002/minf.201100136. Epub 2012 Aug 21.

Authors

G Marcou¹, D Horvath¹, V Solov'ev^{1

2}, A Arrault³, P Vayer³, A Varnek⁴

Affiliations

¹ Université de Strasbourg, Laboratoire d'Infochimie, UMR7177 CNRS/UdS, France.
² Frumkin Institute of Physical Chemistry and Electrochemistry, Moscow, Russia.
³ Technologies Servier, Department of Modeling and Bioinformatics, Orléans, France.
⁴ Université de Strasbourg, Laboratoire d'Infochimie, UMR7177 CNRS/UdS, France. varnek@chimie.u-strasbg.fr.

PMID: 27477814
DOI: 10.1002/minf.201100136

No abstract available

Keywords: Acetylcholinesterase inhibitors; Aqueous solubility; Atom colouring; Atomic contributions; Chemoinformatics; Fragment molecular descriptors; Organoleptics; QSAR.