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APPLICATIONS OF ARTIFICIAL INTELLIGENCE METHODS IN MACROMOLECULAR CHEMISTRY - COMPUTER-AIDED MOLECULAR DESIGN


TEODORA RUSU 1 *, HUGH CARTWRIGHT 2
(1)“PETRU PONI” INSTITUTE OF MACROMOLECULAR CHEMISTRY, IAƞI, ROMANIA (2)CHEMISTRY DEPARTMENT, OXFORD UNIVERSITY, PHYSICAL AND THEORETICAL CHEMISTRY LABORATORY, OXFORD, ENGLAND *CORRESPONDING AUTHOR: RUSU_TEODORA@YAHOO.COM

Issue:

SCSCC6, Volume IX, No. 1

Section:

Volume IX, No. 1 (2008)

Abstract:

This paper describes the implementation of the Tabu Search (TS) algorithm in concert with the Computer-Aided Molecular Design (CAMD) scheme. Although other optimization approaches have been applied to CAMD with properties predicted using group contribution techniques, the TS algorithm implemented with novel neighbor-generating operators and combined with property prediction via connectivity index-based correlations provides a powerful technique for generating lists of near-optimal molecular candidates for a given application. In addition, the tabu lists help TS search the solution space both in a diversified way, to cover the entire search space, and in an intensified manner, to locate the final solution precisely. Moreover, TS is able to locate a large number of near optimal solutions within a short time.

Keywords:

Artificial Intelligence methods, Macromolecular Chemistry, Computer-Aided Molecular Design, Tabu Search algorithm.

Code [ID]:

CSCC6200809V01S01A0004 [0002054]

Full paper:

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