Computer medicine screening method based on BFGS algorithm
A screening method and computer technology, applied in bioinformatics, used to analyze two-dimensional or three-dimensional molecular structures, instruments, etc., can solve the problem of unreasonable binding between receptors and ligands, long molecular docking time, and low screening efficiency. and other problems, to achieve the effect of reducing the cost of drug screening, small molecular weight, increasing effect and efficiency
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Embodiment 1
[0027] A kind of computer drug screening method based on BFGS algorithm of the present invention comprises the following steps:
[0028] 1) Establishing a database, the database is a data cluster established by 30,000 marine small molecules, and the marine small molecules in the data cluster are cycled through and matched to form a small molecule library with a similarity of 0-1;
[0029] 2) database preprocessing, delete the small molecule conformation with a similarity of 1 in the small molecule library obtained in step 1), and update the small molecule library;
[0030] 3) Molecular docking, take a receptor from the protein database, take multiple ligands from the updated small molecule library obtained in step 2), place the ligand at the active site of the receptor, and make multiple ligands and One receptor for molecular docking;
[0031] 4) Conformation search, use the BFGS algorithm for conformation search, match the newly generated conformation with the initial confor...
Embodiment 2
[0034] A kind of computer drug screening method based on BFGS algorithm of the present invention comprises the following steps:
[0035] 1) Establishing a database, the database is a data cluster established by 40,000 marine small molecules, and the marine small molecules in the data cluster are cyclically traversed and matched by a pairwise matching method to form a small molecule library with a similarity of 0-1, The calculation method of similarity is molecular fingerprint calculation method;
[0036] 2) database preprocessing, delete the small molecule conformation with a similarity of 1 in the small molecule library obtained in step 1), and update the small molecule library;
[0037] 3) Molecular docking, take a receptor from the protein database, take multiple ligands from the updated small molecule library obtained in step 2), place the ligand at the active site of the receptor, and make multiple ligands and Molecular docking of one receptor, the method of molecular dock...
Embodiment 3
[0041] A kind of computer drug screening method based on BFGS algorithm of the present invention comprises the following steps:
[0042] 1) Establish a database. The database is a data cluster established by 35,000 marine small molecules with a relative molecular weight less than 500. The marine small molecules in the data cluster are cyclically traversed and matched by a pairwise matching method to form a similarity of 0.85-1 The small molecule library, the calculation method of similarity is molecular fingerprint calculation method;
[0043] 2) database preprocessing, delete the small molecule conformation with a similarity of 1 in the small molecule library obtained in step 1), and update the small molecule library;
[0044] 3) Molecular docking, take a receptor from the protein database, take multiple ligands from the updated small molecule library obtained in step 2), place the ligand at the active site of the receptor, and make multiple ligands and A receptor for molecu...
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