3D-QSAR studies of some reversible Acetyl cholinesterase inhibitors based on CoMFA and ligand protein interaction fingerprints using PC-LS-SVM and PLS-LS-SVM

作者：Ghafouri Hamidreza; Ranjbar Mohsen; Sakhteman Amirhossein^*

来源：Computational Biology and Chemistry, 2017, 69: 19-27.

DOI：10.1016/j.compbiolchem.2017.05.001

• Acetylcholinesterase
• Field descriptors
• Interaction descriptors

A great challenge in medicinal chemistry is to develop different methods for structural design based on the pattern of the previously synthesized compounds. In this study two different QSAR methods were established and compared for a series of piperidine acetylcholinesterase inhibitors. In one novel approach, PC-LS-SVM and PLS-LS-SVM was used for modeling 3D interaction descriptors, and in the other method the same nonlinear techniques were used to build QSAR equations based on field descriptors. Different validation methods were used to evaluate the models and the results revealed the more applicability and predictive ability of the model generated by field descriptors (Q(LOO-CV)(2) = 1, R-ext(2) = 0.97). External validation criteria revealed that both methods can be used in generating reasonable QSAR models. It was concluded that due to ability of interaction descriptors in prediction of binding mode. using this approach can be implemented in future 3D-QSAR softwares.

• 出版日期2017-8