PMID: 11911685Mar 26, 2002Paper

The comparative molecular surface analysis (COMSA)--a nongrid 3D QSAR method by a coupled neural network and PLS system: predicting pK(a) values of benzoic and alkanoic acids

Journal of Chemical Information and Computer Sciences
J PolanskiAndrzej Bak

Abstract

A self-organizing neural network was used to design a novel method capable of the quantitative prediction of molecular properties. The method is based on the comparison of molecular surfaces performed by the coupled neural network and PLS system. Unlike CoMFA and related methods it does not compare the properties describing a discrete set of points but the average property values calculated for a certain area of the molecular surface. It has been found that the results of the PLS analysis of the series of the comparative matrices of the molecular electrostatic potential (MEP) are quite stable. Also the results only slightly depend on such parameters as the number of points sampled at the molecular surface (D) or a winning distance (MD) of the self-organizing neurons. The influence of these parameters for modeling the effects limited by steric and electronic effects was determined and the pK(a) values of the ortho-, meta-, and para- (o-, m-, p-) analogues of benzoic acid and selected alkanoic acids were predicted. We generally found that for the series analyzed CoMSA gave better models than CoMFA.

References

May 1, 1997·Journal of Chemical Information and Computer Sciences·J Polański
Mar 3, 1999·Journal of Medicinal Chemistry·D D RobinsonW G Richards
Jul 13, 2000·Computers & Chemistry·J Polanski, B Walczak
Dec 26, 2001·Chemical Reviews·A KurupC Hansch

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Citations

Sep 5, 2003·Advanced Drug Delivery Reviews·Jaroslaw Polanski
Dec 1, 2006·Expert Opinion on Drug Discovery·Jaroslaw Polanski
Jan 27, 2011·Journal of Separation Science·Dorina CasoniCostel Sârbu
Jun 14, 2016·Expert Opinion on Drug Discovery·Igor I BaskinIgor V Tetko
Nov 9, 2005·Bioorganic & Medicinal Chemistry·Tomasz MagdziarzZdzisław Chilmonczyk
Jul 27, 2004·Journal of Chemical Information and Computer Sciences·Jaroslaw PolanskiAndrzej Bak
Nov 17, 2007·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Jaroslaw PolanskiTomasz Magdziarz
Nov 28, 2006·Journal of Chemical Information and Modeling·Jaroslaw PolanskiTomasz Magdziarz
Mar 27, 2007·Journal of Chemical Information and Modeling·Rafal Gieleciak, Jaroslaw Polanski
Sep 27, 2005·Journal of Chemical Information and Modeling·Rafal GieleciakJaroslaw Polanski
Sep 28, 2004·Journal of Chemical Information and Computer Sciences·Chong Hak ChaeWhanchul Shin
Nov 25, 2003·Journal of Chemical Information and Computer Sciences·Jaroslaw PolanskiMiroslaw Wyszomirski
Nov 25, 2003·Journal of Chemical Information and Computer Sciences·Jaroslaw Polanski, Andrzej Bak
Sep 29, 2021·Journal of Biomolecular Structure & Dynamics·Bratin Kumar Das, Debashree Chakraborty

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