Computational method for designing chemical structures having co

Details Computational method for designing chemical structures having co Computational method for designing chemical structures having co

1995-06-07

1997-12-16

Voeltz, Emanuel T.

Boots, shoes, and leggings

364578, G06F 1750

Patent

active

056992688

ABSTRACT:
The present invention relates to computational methods for designing chemical structures sharing common useful, functional properties based on specific combinations of steric configuration and binding affinity. More particularly the present invention provides a method for producing computer-simulated receptors which functionally mimic biological receptors. The simulated receptors are designed to exhibit optimized selective affinity for known target molecules. Chemical structures are then generated and evolved to exhibit selective affinity for the simulated receptors.

REFERENCES:
patent: 5434796 (1995-07-01), Weininger
patent: 5526281 (1996-06-01), Chapman et al.
Clark et al., Pro.sub.-- Ligand: An Approach to De Novo Molecular Design. 1. Application to the Design of Organic Molecules, Journal of Computer-Aided Molecular Design, 1995, pp. 13-32.
Walters et al., Genetically Evolved Receptor Models: A Computational Approach to Construction of Receptor Models, American Chemical Society, 1994.
Carneiro et al., Rethinking "Shape Space": Evidence from Simulated Docking Suggests That Steric Shape Complementarity is Not Limiting for Antibody-Antigen Recognition . . . , J. Theor. Biol., 1994, 169, pp. 391-402.
Blanco, Molecular Silverware. I. General Solutions to Excluded Volume Constrained Problems, Journal of Computational Chemistry, 1991, vol. 12, No. 2, pp. 237-247.
Dean, Molecular Recognition: The Measurement and Search for Molecular Similarity in Ligand-Receptor Interaction, Concepts and Applications of Molecular Similarity, pp. 211-238.

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