STUDIES OF IMIDAZOLE AND PYRAZOLE PROTONATION USING ELECTROSTATICALLY TRAINED NEURAL NETWORKS

被引：11

作者：

BROUGHTON, HB

GREEN, SM

RZEPA, HS

机构：

[1] MERCK SHARP & DOHME LTD, NEUROSCI RES CTR, HARLOW CM20 2QR, ESSEX, ENGLAND

[2] UNIV LONDON IMPERIAL COLL SCI & TECHNOL, DEPT CHEM, LONDON SW7 2AY, ENGLAND

来源：

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 | 1995年 / 03期

关键词：

D O I：

10.1039/p29950000431

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

A backpropagation neural network was trained with the molecular electrostatic potentials (MEPs) of a series of substituted imidazoles to predict their corresponding pK(a). Using MEPs determined with a variety of semiempirical and ab initio methods, the predictive power of the trained network was found to be sensitive to the quality of the basis set. The network was also trained to predict the proton affinity (E(pa)) and pK(a), both individually and combined, for a series of pyrazole MNDO MEPs.

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页码：431 / 435

页数：5

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