Studies on the QSPR Between Charged Partial Surface Area and lgP of Organic Compounds Using Genetic Algorithm and Neural Network

Abstract

Abstract: The original calculation methods of Charged Partial Surface Area(CPSA) are very complex because of considering many factors of environment, the calculation about the contribution in surface area of atom to molecular in these methods are solvent accessible area. In this paper, we improved the algorithm of CPSA and calculated the “nickel” surface area of atom using molecular mechanics and the CPSA of compounds by quantum chemistry. The satisfactory result of correlation analyze between lgP and improved CPSA of alcohol demonstrates that our algorithm is simple and effective, both genetic algorithm and neural network are well used in this research.

Key words: Charged partial surface area, lgP, Alcohol, Genetic algorithm, Neural network

CLC Number:

O6271

TrendMD:

GUO Ming, LIU Wen-Jie, XU Zun . Studies on the QSPR Between Charged Partial Surface Area and lgP of Organic Compounds Using Genetic Algorithm and Neural Network[J]. Chem. J. Chinese Universities, 2000, 21(1): 41.

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Studies on the QSPR Between Charged Partial Surface Area and lgP of Organic Compounds Using Genetic Algorithm and Neural Network

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