Deep Convolutional Neural Network to improve the performances of screening process in LBVS

作者：

Highlights：

• New molecular representations obtained by the proposed deep convolutional model.

• Enhancement in effectiveness of similarity searching with DCNNLB method in LBVS.

• Decreasing in training time by using the molecular learning representation.

• The proposed DCNNLB method significantly outperforms the conventional TAN method.

摘要

•New molecular representations obtained by the proposed deep convolutional model.•Enhancement in effectiveness of similarity searching with DCNNLB method in LBVS.•Decreasing in training time by using the molecular learning representation.•The proposed DCNNLB method significantly outperforms the conventional TAN method.

论文关键词：Deep learning,Convolutional neural network,Molecular descriptors,Similarity coefficients,Ligand-based virtual screening,Similarity searching,Drug discovery,2D fingerprint

论文评审过程：Received 3 June 2021, Revised 29 March 2022, Accepted 21 April 2022, Available online 30 April 2022, Version of Record 9 May 2022.

论文官网地址：https://doi.org/10.1016/j.eswa.2022.117287