Abstract: Embodiments of the present disclosure provides a method, an electronic device and a storage medium. In the method, a plurality of first residue features for a plurality of residues in the first conformation and a plurality of second residue features for a plurality of residues in a second conformation are determined based on a protein sequence and a first conformation, the protein sequence comprising a plurality of residues; the plurality of second residue features are updated based on temporal information and spatial information of the plurality of first residue features; and the second conformation is generated based on the updated plurality of second residue features.

Abstract: Disclosed herein is a method of generating a combinatorial library of products having a diverse array of properties. In particular, the method comprises: (a) selecting one or more pairs of reactants comprising complementary functional groups; (b) mapping all possible bond arrangements between the complementary functional groups of each pair to provide a library of possible products; (c) analyzing one or more properties of each possible product to select one or more products with desired properties (desired products); and (d) synthesizing the one or more desired products. Further disclosed herein is a method that involves the retrosynthetic reduction of a complex molecule into simple starting materials.

Abstract: Embodiments of the present disclosure relate to a method for molecular docking and an electronic device. The method comprises: determining a first binding site on a first molecular surface of a first molecule and a second binding site on a second molecular surface of a second molecule based on a first time-dependent evolution multiscale feature of the first molecule and a second time-dependent evolution multiscale feature of the second molecule; obtaining a first chemical feature of the first binding site and a second chemical feature of the second binding site; determining a functional mapping matrix between the first chemical feature and the second chemical feature through functional mapping; determining a correspondence between the first binding site and the second binding site based on the functional mapping matrix; and docking the first molecule and the second molecule through the first binding site and the second binding site based on the correspondence.

Abstract: Embodiments of the present disclosure relate to a molecular representation method and an electronic device. The molecular representation method comprises: determining a molecular surface of a molecule, the molecular surface being a continuous Riemannian manifold and the molecular surface comprising a plurality of discrete surface nodes; determining a geometric feature of the molecule based on the molecular surface; determining a chemical feature of the molecule by mapping atomic information inside the molecule to the plurality of surface nodes; determining a unified feature of the molecule by integrating the geometric feature and the chemical feature; and determining a time-dependent evolution multi-scale feature of the molecule based on the unified feature by using a time-dependent evolution neural network model.

Abstract: Embodiments of the present disclosure provide a solution for conformation generation optimization. A method includes: determining a sequence feature representation and a conformation feature representation of a protein, the sequence feature representation characterizing an amino acid sequence of the protein and the conformation feature representation characterizing a conformation of the protein; fusing the sequence feature representation and the conformation feature representation based on a plurality of reference conformations in a conformation sequence of the protein, to obtain a fused feature representation; and generating a target conformation at a target temporal position in the conformation sequence at least based on the fused feature representation.

Abstract: Disclosed herein is a method of generating a combinatorial library of products having a diverse array of properties. In particular, the method comprises: (a) selecting one or more pairs of reactants comprising complementary functional groups; (b) mapping all possible bond arrangements between the complementary functional groups of each pair to provide a library of possible products; (c) analyzing one or more properties of each possible product to select one or more products with desired properties (desired products); and (d) synthesizing the one or more desired products. Further disclosed herein is a method that involves the retrosynthetic reduction of a complex molecule into simple starting materials.