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Molecular Docking Guided Comparative GFA, G/PLS, SVM and ANN Models of Structurally Diverse Dual Binding Site Acetylcholinesterase Inhibitors by Shikhar Gupta; Adyary Fallarero; Mikko J. Vainio; P. Saravanan; J. Santeri Puranen; Päivi Järvinen; Mark S. Johnson; Pia M. Vuorela; C. Gopi Mohan is a Computer Science article available to read on EtoBox.

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## Abstract Recently discovered 42 AChE inhibitors binding at the catalytic and peripheral anionic site were identified on the basis of molecular docking approach, and its comparative quantitative structure–activity relationship (QSAR) models were developed. These structurally diverse inhibitors were obtained by our previously reported high‐throughput in vitro screening technique using 384‐well plate’s assay based on colorimetric method of Ellman. QSAR models were developed using (i) genetic function algorithm, (ii) genetic partial least squares, (iii) support vector machine and (iv) artificial neural network techniques. The QSAR model robustness and significance was critically assessed using different cross‐validation techniques on test data set. The generated QSAR models using thermodynamic, electrotopological and electronic descriptors showed that nonlinear methods are more robust than linear methods, and provide insight into the structural features of compounds that are important for AChE inhibition.

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Author

Shikhar Gupta; Adyary Fallarero; Mikko J. Vainio; P. Saravanan; J. Santeri Puranen; Päivi Järvinen; Mark S. Johnson; Pia M. Vuorela; C. Gopi Mohan

Publisher

Wiley (John Wiley & Sons); Wiley - VCH Verlag GmbH & CO. KGaA; Wiley (ISSN 1868-1743)

Published

2011

Language

EN

Field

Computer Science (Physical Sciences)