Virtual drug screening method and device, computing equipment and storage medium

Abstract

The invention discloses a virtual drug screening method and device, computing equipment and a storage medium. The method comprises the following steps: carrying out molecular docking on a ligand compound and a target protein; taking each atom contained in the docked compound molecules as a reference atom, determining a compound adjacent atom and a protein adjacent atom of each reference atom, recording corresponding predetermined structure information, and mapping the predetermined structure information into a structure information matrix group; performing embedding operation on the structureinformation matrix group by using a neural network, and obtaining a representation matrix of a compound-protein complex from the embedded structure information matrix group; carrying out convolution,bias and pooling on the representation matrix to obtain a structure vector; and splicing the structure vector with a physicochemical property vector representing the physicochemical property and the molecular fingerprint of the compound, and performing full-connection operation after neural network weighting and biasing to obtain a two-dimensional vector representing the inactivity and activity ofthe compound to the target protein so as to perform drug screening.

Description

technical field [0001] The invention relates to drug screening, in particular to a virtual drug screening method, device, computing equipment and storage medium. Background technique [0002] Traditional drug screening is a task that consumes a lot of time, reagents, manpower, and equipment. It not only requires the design and synthesis of compounds that may become drugs, but also requires corresponding biochemical or cell experiments to verify their biological activity, but the success rate is not high. [0003] In order to overcome the shortcomings of traditional drug screening, computer-aided drug design has come into people's field of vision. On the one hand, computer technology continues to advance, and hardware and software facilities have been greatly improved. On the other hand, a large amount of biological and chemical data has been accumulated in the process of modern drug research and development, which provides good conditions for the rapid development of compute...

AI Technical Summary

Problems solved by technology

But these molecular docking programs are still computationally expensive and have limited ability to distinguish active from inactive compounds on some virtual screening datasets

Images