Comparative Molecular Active Site Analysis (CoMASA). 1. An Approach to Rapid Evaluation of 3D QSAR
Takayuki Kotani, Kunihiko Higashiura · Journal of Medicinal Chemistry · 2004
We have developed a rapid evaluation method, comparative molecular active site analysis (CoMASA), for obtaining 3D QSAR. CoMASA has three major advantages: (1) the CoMASA results would easily transform to pharmacophore and/or queries required for 3D database searches, (2) the CoMASA method is not required to consider orientation and translation of molecules against a lattice, and (3) standard PCs can be used to perform the analysis. The potential of these improvements and possible further enhancements are discussed.