System and Method for Improved Computer Drug Design
OwnerChris Meichung Wang Hoinventor
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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.
Claims4
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.
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.
Dependencies are inferred from the claim text.