ABSTRACT
No doubt, comparative molecular eld analysis (CoMFA) [38] is the most popular and widely used 3D-QSAR method. After the limited success of dynamic latticeoriented molecular modeling system (DYLOMMS) [39], CoMFA could be widely spread, thanks to the introduction of an efcient statistical tool, partial least squares (PLS) regression, and the increased opportunities to handle molecular structures on computers, giving birth to a turnkey package included in SYBYL and provided by TRIPOS [125]. More than 20 years after its inception in 1988, CoMFA (and the neighboring approach comparative molecular similarity analysis [CoMSIA]) [40] remains a reference to which nearly all newly proposed methods are compared.
