System and Method for Improved Computer Drug Design
First Claim
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1. A method of computer-aided molecule design, the method including rapid minimization, the rapid minimization employing iterative fitting of multi-atomic subunits by perturbing the location of the multi-atomic subunits in a real-space direction, the multi-atomic subunits including subunits having a plurality of non-hydrogen atoms.
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Abstract
A system and method for computer-aided drug design employs adaptive sampling and iterative fitting of multi-atomic subunits. The iterative fitting is performed by successive perturbation of the location of the multi-atomic subunits in directions that reduces potential energy.
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4 Claims
- 1. A method of computer-aided molecule design, the method including rapid minimization, the rapid minimization employing iterative fitting of multi-atomic subunits by perturbing the location of the multi-atomic subunits in a real-space direction, the multi-atomic subunits including subunits having a plurality of non-hydrogen atoms.
- 3. A method of computer-aided molecule design, the method including rapid minimization, the rapid minimization employing iterative fitting of multi-atomic subunits by perturbing the location of the multi-atomic subunits without performing calculations in energy space, the multi-atomic subunits including subunits having a plurality of non-hydrogen atoms.
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Current AssigneeDrug Design Methodologies LLC
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Original AssigneeDrug Design Methodologies LLC
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InventorsHo, Chris Meichung Wang
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Application NumberUS12/731,746Publication NumberTime in Patent OfficeDaysField of SearchUS Class Current703/11CPC Class CodesG16C 20/50 Molecular design, e.g. of d...
