Computational method for designing chemical structures having common functional characteristics
First Claim
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1. A computer implemented method of designing chemical structures having at least one preselected functional characteristic, comprising the steps of:
- (a) providing a population of receptors having a preselected fitness coefficient for a set of target molecules sharing at least one quantifiable functional characteristic;
(b) providing a simulated model of a chemical structure, calculating an affinity between the chemical structure and each receptor in a plurality of orientations using an affinity calculation, using the calculated affinity to calculate an affinity fitness score;
(c) altering the chemical structure to produce a variant of the chemical structure and repeating step (b); and
(d) retaining and further altering those variants of the chemical structure whose affinity score is greater than or equal to a preselected affinity score.
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Abstract
The present invention related 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.
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9 Claims
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1. A computer implemented method of designing chemical structures having at least one preselected functional characteristic, comprising the steps of:
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(a) providing a population of receptors having a preselected fitness coefficient for a set of target molecules sharing at least one quantifiable functional characteristic;
(b) providing a simulated model of a chemical structure, calculating an affinity between the chemical structure and each receptor in a plurality of orientations using an affinity calculation, using the calculated affinity to calculate an affinity fitness score;
(c) altering the chemical structure to produce a variant of the chemical structure and repeating step (b); and
(d) retaining and further altering those variants of the chemical structure whose affinity score is greater than or equal to a preselected affinity score. - View Dependent Claims (2, 3, 4, 5, 6, 7, 8, 9)
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