Molecular docking result screening method based on positive compound residue contribution similarity

Abstract

The invention relates to a molecular docking result screening method based on positive compound residue contribution similarity, and belongs to the technical field of drug screening, and the method comprises the steps of constructing a positive compound library, optimizing target spots and compound structures, and optimizing a docking result screening method. According to the method disclosed by the invention, the screening probability of active compounds is increased in the process of finding potential patent medicine compounds, so that the precision of the screening method is fundamentally improved, the accuracy of screening the potential patent medicine compounds is improved, and the calculation cost and the time cost are greatly saved.

Description

technical field

[0001] The invention belongs to the technical field of drug screening, in particular to a large-scale molecular docking result screening method based on the contribution similarity of positive compound residues. Background technique

[0002] Molecular docking is a typical approach for structure-based drug design. This method uses a computer to obtain molecules that can match the geometry and chemistry of a specific drug target in a three-dimensional structure database, and determines its most favorable binding conformation to realize computer-aided drug screening. With ever-growing ligand databases, molecular docking has become one of the most computationally and data-intensive scientific applications in structure-based drug discovery. Molecular docking is usually used as a preliminary screening process of virtual screening, and the few ligands obtained after screening will enter the subsequent more complex screening steps such as molecular dynamics [0003...

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