Automatic generation of alignments for 3D QSAR analyses.
Many 3D QSAR methods require the alignment of the molecules in a dataset, which can require a fair amount of manual effort in deciding upon a rational basis for the superposition. This paper describes the use of FBSS, a program for field-based similarity searching in chemical databases, for generating such alignments automatically. The CoMFA and CoMSIA experiments with several literature datasets show that the QSAR models resulting from the FBSS alignments are broadly comparable in predictive performance with the models resulting from manual alignments.
Jewell
N E
NE
Department of Information Studies and Krebs Institute for Biomolecular Research, University of Sheffield, UK.
Turner
D B
DB
Willett
P
P
Sexton
G J
GJ
D003198:Computer Simulation; D030562:Databases, Protein; D015195:Drug Design; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D016415:Sequence Alignment / Q000706:statistics & numerical data; D012984:Software