The invention encompasses compositions and compounds for inhibiting CoV2 Spike GP and human ACE2 proteins and a 3D pharmacophore model described herein provides the means for rapid, high-throughput virtual screening of potential anti-CoV2 modulators thus facilitating, optimizing and speeding up the search for the discovery of a potent anti-COVID-19 agent and methods of treatment and prevention thereof.

According to embodiments of the present invention, similarity metrics or measures of similarity may be combined using an adaptive weighting scheme. A subset of entities from a first set of entities that have a known relationship is randomly selected. The subset is combined with a second set of entities that have an unknown relationship to each other and/or to the first set of entities. At least two different measures of similarity (similarity metrics) between the first set and the combined second set (including the subset) is determined for each entity in the second set. For each entity in the second set, the at least two different measures of similarity are compared, and a weight is assigned adaptively to each measure of similarity based on the magnitude of the measure of similarity. The weighted measures of similarity are combined to determine an aggregate adaptively weighted similarity score for each entity.

According to embodiments of the present invention, similarity metrics or measures of similarity may be combined using an adaptive weighting scheme. A subset of entities from a first set of entities that have a known relationship is randomly selected. The subset is combined with a second set of entities that have an unknown relationship to each other and/or to the first set of entities. At least two different measures of similarity (similarity metrics) between the first set and the combined second set (including the subset) is determined for each entity in the second set. For each entity in the second set, the at least two different measures of similarity are compared, and a weight is assigned adaptively to each measure of similarity based on the magnitude of the measure of similarity. The weighted measures of similarity are combined to determine an aggregate adaptively weighted similarity score for each entity.

A non-transitory computer-readable storage medium storing an information processing program that causes a processor included in an information processing apparatus that analyzes a first molecule different from all of a plurality of molecules based on characteristic data of each of the plurality of molecules to execute a process, the process includes specifying a structure descriptor that is an index based on each of structures of the plurality of molecules; and generating a model used to analyze the first molecule based on the structure descriptor and a similarity between each of the structures of the plurality of molecules.

A method and system for harvesting molecular structures from non-editable documents is disclosed herein. A non-editable storage document is fed by a feeder which is received by a receiver. The molecular and non-molecular data contained in the non-editable storage document is recognized. The three-dimensional coordinates of the molecular data is separated using a pattern recognition. The molecular coordinates are encoded by a pattern sequence. A bond matrix data of the encoded data is generated. Subsequently the bond matrix data for accuracy is verified by comparing with a stored standardized data into a library.

A method and system for harvesting molecular structures from non-editable documents is disclosed herein. A non-editable storage document is fed by a feeder which is received by a receiver. The molecular and non-molecular data contained in the non-editable storage document is recognized. The three-dimensional coordinates of the molecular data is separated using a pattern recognition. The molecular coordinates are encoded by a pattern sequence. A bond matrix data of the encoded data is generated. Subsequently the bond matrix data for accuracy is verified by comparing with a stored standardized data into a library.

An optimization system includes a) one or more processors; b) a loop search engine configured to perform a loop search based on a random blending ratio of blending components for at least a product, and to generate a first optimized blending ratio; and c) a local search engine configured to perform a local search based on the first optimized blending ratio, and to generate a second optimized blending ratio. The loop search engine and the local search engine are implemented on the one or more processors.

The invention relates to a calculating method for molecular volume and shape comparison of two molecules. The method includes steps of loading in three-dimensional structure information of a first molecule, the three-dimensional structure information comprising type and coordinate values of each atom contained in the first molecule; obtaining respective van der Waals radius based on the type of respective atom contained in the first molecule, converting the three-dimensional structure information into a group of Gaussian spheres representing atoms in the first molecule; calculating overlap volume for each pair of Gaussian spheres; calculating the weight of each Gaussian sphere; calculating self-overlap volume of the first molecule, the self-overlap volume being used as a volume of the first molecule. The present invention is useful mathematical expression of molecular shape, shape comparison of drug molecules, and pharmacophore comparison of drug molecules, which comparisons, in turn, useful for virtual screening of drug molecules.

A method of discovery a drug based on bioactivity data includes extracting, by the analysis apparatus, bioassay data from a bioassay database, classifying, by the analysis apparatus, a plurality of candidate compounds included in the bioassay data into a similar compound group and a dissimilar compound group based on similarity with the target compound, calculating, by the analysis apparatus, a relative activity score (RAS) based on activity information on compounds belonging to the similar compound group and the dissimilar compound group; and selecting, by the analysis apparatus, at least some of the plurality of candidate compounds included in the bioassay data as a drug candidate substance based on the RAS.

A method of discovery a drug based on bioactivity data includes extracting, by the analysis apparatus, bioassay data from a bioassay database, classifying, by the analysis apparatus, a plurality of candidate compounds included in the bioassay data into a similar compound group and a dissimilar compound group based on similarity with the target compound, calculating, by the analysis apparatus, a relative activity score (RAS) based on activity information on compounds belonging to the similar compound group and the dissimilar compound group; and selecting, by the analysis apparatus, at least some of the plurality of candidate compounds included in the bioassay data as a drug candidate substance based on the RAS.