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.Full text not available from this repository. (Request a copy)
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|
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