On the Use of Chemical Function-Based Alignments as Input for 3D-QSAR
Thierry Langer, Rémy D. Hoffmann · Journal of Chemical Information and Computer Sciences · 1998
A set of 15 highly flexible competitive inhibitors of rat liver squalene epoxidase (EC.1.14.99.7) covering a wide activity range (IC 50 = 2 nM−10 μM) has been investigated by three-dimensional quantitative structure−activity relationships (3D-QSAR). Conformational analysis of the ligands was done by a quasirandom sampling approach with sequential poling. The alignment rule has been defined by a chemical function mapping based method. A comparative molecular field analysis (CoMFA) was performed using interaction energy matrices generated within the GRID program. This approach was shown to yield predictive QSAR models.