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

Abstract

The central prohlem in drug design is the lack of understanding of the molecular structural features of receptors. In this work, a new self-consistent molecular modelling approach, based on drug-(model) receptor. interaction studies, is developed to aid in the identification of receptor's active site structure and the design of drugs. For a given molecule, be it a drug, nutrient . model receptor. biomolecule or moiety likely to form part of an active site structure of a receptor model, the data base holds the following information: the carlesian coordinates and net charges on 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 molecular level, drug-drug, drug-nutrient interactions and the molecular origin of adverse effects of drugs.