Patent ID: 9317664
Filing Date: 2016-04-19
CPC Classification: G01N,G16B,G16C

Claim Text:
1. A method for improving computational efficiency in computing measures of a biomolecule's suitability as a lead candidate for a target using a circuit having a plurality of storage units each having a maximum size of storage available, the method comprising: receiving, at a partitioning engine of the circuit, a molecular representation of a molecular subset of the biomolecule or the target or both, the molecular subset comprising a plurality of atoms and bonds; receiving, at the partitioning engine, a set of molecular transformations for all or at least one part of the molecular representation, wherein the set of molecular transformations includes at least one rotation operator; receiving, at the partitioning engine, a set of partitioning operators and a set of partitioning criteria, wherein the partitioning criteria includes the indication of maximum size of a storage unit of the circuit; partitioning, with the partitioning engine, the molecular representation into a plurality of resultant subrepresentations, wherein the partitioning depends on the set of molecular transformations, the set of partitioning operators, the set of partitioning criteria, and the maximum size of each of the plurality of storage units of the circuit, and wherein the partitioning is further based on an amount of unused storage space for storing each subrepresentation into a respective storage unit such that, by partitioning, the amount of unused storage space of the plurality of storage units of the circuit is reduced; and computing a binding affinity between at least part of the biomolecule and at least part of the target, wherein computing the binding affinity includes performing a calculation involving the molecular subset using a processor, wherein the calculation includes computing molecular transformations for respective resultant subrepresentations that resulted from partitioning the molecular representation into the plurality of resultant subrepresentations, and wherein the binding affinity corresponds to the biomolecule's suitability as a lead candidate.