A method of designing a D-polypeptide that binds with an L-target protein can include: identifying a polypeptide target having L-chirality; determining hotspot amino acids of a polypeptide ligand having L-chirality that have binding interactions with the L-target protein; determining transformations of side chains of the hotspot amino acids that retain the binding interactions with the target; generating inversed hotspot amino acids with chirality opposite to the one of the target; identifying a polypeptide having inverse chirality from the target protein, on which a combination of inversed hotspot amino-acid can be grafted without significantly changing their interactions with the target. The designed ligands can be processed and converted to D-ligands that bind with the L-target protein.

The present invention provides a drug virtual screening system for crystal complexes, and method of using the same, comprising a visualization subsystem, an evaluation tool box subsystem, an AI model management subsystem, a large-scale sampling subsystem, a virtual screening subsystem, and a data log storage subsystem. Starting with the known crystal complexes, a batch of candidate compounds that meet the requirements are recommended after going through the visualization subsystem, evaluation tool box subsystem, AI model management subsystem, large-scale sampling subsystem, and virtual screening system in turn. Based on this system, the generation of the compound library is organically combined with the subsequent virtual screening. Users only need to describe the action mode of the drug on the protein and the requirements for the drug to generate a batch of compounds that meet the expectations. The automated system reduces user intervention and improves the efficiency of research and development.

A method, computer program product, and computer system are provided for featurization of carbon dioxide capture characteristics in molecules. The method inputs a structure-based key of a fixed number of sub-structure descriptors for chemical groups relating to carbon dioxide capture characteristics. Sub-structure searching of each of the sub-structures defined in the key is carried out through candidate molecules represented in a format suitable for searching. A featurization of each candidate molecule is provided in the form of a fixed bit fingerprint indicating a presence or an absence of the sub-structures defined in the key. The fingerprint is applied for screening of molecules for carbon dioxide capture characteristics.

A method, computer program product, and computer system are provided for featurization of carbon dioxide capture characteristics in molecules. The method inputs a structure-based key of a fixed number of sub-structure descriptors for chemical groups relating to carbon dioxide capture characteristics. Sub-structure searching of each of the sub-structures defined in the key is carried out through candidate molecules represented in a format suitable for searching. A featurization of each candidate molecule is provided in the form of a fixed bit fingerprint indicating a presence or an absence of the sub-structures defined in the key. The fingerprint is applied for screening of molecules for carbon dioxide capture characteristics.

A drug library management system generates versions of drug library data that can be used by infusion pumps, and version of drug library data that can be used by systems or components in a clinical environment other than infusion pumps. One version of the drug library data may be customized for a particular infusion pump, while another version may be a generalized version that can be used by middleware systems that process messages received from various infusion pumps that are using a different version of the drug library data. The generalized version may be archived separately from a drug library database used by the drug library management system to generate the various versions.

A drug library management system generates versions of drug library data that can be used by infusion pumps, and version of drug library data that can be used by systems or components in a clinical environment other than infusion pumps. One version of the drug library data may be customized for a particular infusion pump, while another version may be a generalized version that can be used by middleware systems that process messages received from various infusion pumps that are using a different version of the drug library data. The generalized version may be archived separately from a drug library database used by the drug library management system to generate the various versions.

The disclosure provides methods and systems for identifying a subset of compounds in a plurality of compounds. The identifying includes obtaining, for each compound, a vector including a set of elements, where each element includes a measurement of a different feature of an instance of a cell context upon exposure to the compound. The identifying includes repeating the obtaining for a plurality of cell contexts, to obtain a plurality of vectors for each compound across different cell contexts. The identifying includes combining the vectors for each compound to form a combined vector for each compound, thereby forming a plurality of combined vectors representing different compounds. The identifying includes pruning the plurality of compounds to the subset of compounds based on a similarity between respective combined vectors in the plurality of combined vectors corresponding to compounds in the plurality of compounds.

A drug library management system generates versions of drug library data that can be used by infusion pumps, and version of drug library data that can be used by systems or components in a clinical environment other than infusion pumps. One version of the drug library data may be customized for a particular infusion pump, while another version may be a generalized version that can be used by middleware systems that process messages received from various infusion pumps that are using a different version of the drug library data. The generalized version may be archived separately from a drug library database used by the drug library management system to generate the various versions.

A drug library management system generates versions of drug library data that can be used by infusion pumps, and version of drug library data that can be used by systems or components in a clinical environment other than infusion pumps. One version of the drug library data may be customized for a particular infusion pump, while another version may be a generalized version that can be used by middleware systems that process messages received from various infusion pumps that are using a different version of the drug library data. The generalized version may be archived separately from a drug library database used by the drug library management system to generate the various versions.

The disclosure provides methods and systems for identifying a subset of compounds in a plurality of compounds. The identifying includes obtaining, for each compound, a vector including a set of elements, where each element includes a measurement of a different feature of an instance of a cell context upon exposure to the compound. The identifying includes repeating the obtaining for a plurality of cell contexts, to obtain a plurality of vectors for each compound across different cell contexts. The identifying includes combining the vectors for each compound to form a combined vector for each compound, thereby forming a plurality of combined vectors representing different compounds. The identifying includes pruning the plurality of compounds to the subset of compounds based on a similarity between respective combined vectors in the plurality of combined vectors corresponding to compounds in the plurality of compounds.