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Self - consistent molecular modelling approach for receptor identification and drug design: Basic and data base needs

Sudhindra, Boray S (1987) Self - consistent molecular modelling approach for receptor identification and drug design: Basic and data base needs. In: Journal of Indian Institute of Science, 67 (1-2). pp. 1-28.

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Abstract

A new self-consistent molecular modeling approach, based on drug-(model) receptor interaction studies, was developed to aid in the identification of a receptor's active site structure and the design of drugs. For a given molecule, be it a drug, nutrient, model receptor, bimolecule, or moiety likely to form part of an active site structure of a receptor model, the data base held the following information: the artesian coordinates and net charges in all the atoms including hydrogens, complete all-valence electron (CNDO) wavefunctions, and energies in a coordinate system fixed at a convenient point on the molecule. The methodology can also be employed to understand, at the molecule level, drug-drug, drug-nutrient interactions and the molecule origin of adverse effects of drugs.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Indian Institute of Science.
Department/Centre: Division of Biological Sciences > Molecular Biophysics Unit
Date Deposited: 12 May 2008
Last Modified: 27 Aug 2008 13:22
URI: http://eprints.iisc.ernet.in/id/eprint/13937

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