Using 3D protein structures to derive 3D-QSARs

Rebecca C Wade; Stefan Henrich; Ting Wang

doi:10.1016/j.ddtec.2004.11.018

Using 3D protein structures to derive 3D-QSARs

Drug Discov Today Technol. 2004 Dec;1(3):241-6. doi: 10.1016/j.ddtec.2004.11.018.

Authors

Rebecca C Wade¹, Stefan Henrich², Ting Wang²

Affiliations

¹ Molecular and Cellular Modeling Group, EML Research, Schloss-Wolfsbrunnenweg 33, 69118 Heidelberg, Germany. Electronic address:rebecca.wade@eml-r.villa-bosch.de.
² Molecular and Cellular Modeling Group, EML Research, Schloss-Wolfsbrunnenweg 33, 69118 Heidelberg, Germany.

PMID: 24981491
DOI: 10.1016/j.ddtec.2004.11.018

Abstract

The three-dimensional structures of proteins are being solved apace, yet this information is often underused in quantitative structure-activity relationship (QSAR) studies. Here, we describe and compare methods for exploiting protein structures to derive 3D-QSARs. These methods can facilitate molecular design and lead optimization and should increasingly become a standard component of the drug designer's repertoire.: