A system for measuring similarity between a binary query vector and a plurality of binary candidate vectors includes a storage unit and a processor. The storage unit stores the binary query vector and the plurality of candidate vectors, and the processor performs Tanimoto calculations in terms of Hamming distances.

A method, system, and computer program product are disclosed. The method includes receiving a target molecule and extracting substructures from the target molecule. The method also includes generating a distance matrix for a pair of the substructures based on corresponding atom indexes and determining distances between atoms of the pair based on the distance matrix. Further, the method includes calculating a distance between the pair of the substructures based on at least one of the distances and generating a molecular descriptor based on the distance.

Generating a new chemical structure by using a neural network using an expression region that expresses a particular property in a descriptor or an image for a reference chemical structure. The new chemical structure may be generated by changing a partial structure in the reference chemical structure that corresponds to the expression region.

Generating a new chemical structure by using a neural network using an expression region that expresses a particular property in a descriptor or an image for a reference chemical structure. The new chemical structure may be generated by changing a partial structure in the reference chemical structure that corresponds to the expression region.

Aspects of the present disclosure include methods for optimizing pharmacological compound development and methods for optimizing one or more modifications of a compound. Aspects of the present disclosure further include methods for designing treatments for a disease, and methods for designing optimized candidate compounds to treat a disease that causes one or more disease effects. Aspects of the present disclosure further include computer-implemented methods for training a model for pharmacological compound design, and computer-implemented methods for optimizing chemical modification of pharmacological compounds.

Aspects of the present disclosure include methods for optimizing pharmacological compound development and methods for optimizing one or more modifications of a compound. Aspects of the present disclosure further include methods for designing treatments for a disease, and methods for designing optimized candidate compounds to treat a disease that causes one or more disease effects. Aspects of the present disclosure further include computer-implemented methods for training a model for pharmacological compound design, and computer-implemented methods for optimizing chemical modification of pharmacological compounds.

Embodiments of the present disclosure generally relate to methods and apparatus for enhanced oil recovery. In an embodiment, a method of enhanced oil recovery from a reservoir is provided. The method includes determining a three-dimensional molecular association between simulated oil and a simulated surface using molecular dynamics, and selecting a reservoir additive from a plurality of additives. The method further includes introducing the reservoir additive to the reservoir, and recovering oil from the reservoir using the reservoir additive. Methods of testing a candidate chemical or candidate formulation for use in enhanced oil recovery, and methods of determining an effect of a candidate chemical or formulation of candidate chemicals for use in enhanced oil recovery are also described. Oil extraction apparatus are also provided.

Embodiments of the present disclosure generally relate to methods and apparatus for enhanced oil recovery. In an embodiment, a method of enhanced oil recovery from a reservoir is provided. The method includes determining a three-dimensional molecular association between simulated oil and a simulated surface using molecular dynamics, and selecting a reservoir additive from a plurality of additives. The method further includes introducing the reservoir additive to the reservoir, and recovering oil from the reservoir using the reservoir additive. Methods of testing a candidate chemical or candidate formulation for use in enhanced oil recovery, and methods of determining an effect of a candidate chemical or formulation of candidate chemicals for use in enhanced oil recovery are also described. Oil extraction apparatus are also provided.

The present invention relates to personal care compositions comprising malodor reduction compositions and methods of making and using such personal care compositions. Such personal care compositions comprising the malodor control technologies disclosed herein provide malodor control without leaving an undesireable scent and when perfume is used to scent such compositions, such scent is not unduely altered by the malodor control technology.

The present invention relates to personal care compositions comprising malodor reduction compositions and methods of making and using such personal care compositions. Such personal care compositions comprising the malodor control technologies disclosed herein provide malodor control without leaving an undesireable scent and when perfume is used to scent such compositions, such scent is not unduely altered by the malodor control technology.