title: Using 3D protein structures to derive 3D-QSARs.
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.:
authors: Molecular and Cellular Modeling Group, EML Research, Schloss-Wolfsbrunnenweg 33, 69118 Heidelberg, Germany. Electronic address:rebecca.wade@eml-r.villa-bosch.de.
authors: Rebecca C
authors: RC
authors: Wade
authors: Molecular and Cellular Modeling Group, EML Research, Schloss-Wolfsbrunnenweg 33, 69118 Heidelberg, Germany.
authors: Stefan
authors: S
authors: Henrich
authors: Molecular and Cellular Modeling Group, EML Research, Schloss-Wolfsbrunnenweg 33, 69118 Heidelberg, Germany.
authors: Ting
authors: T
authors: Wang