Application of Deep Learning Neural Networks in Computer-aided Drug Discovery: A Review

Title:Application of Deep Learning Neural Networks in Computer-aided Drug Discovery: A Review

Volume: 19

Author(s): Jay Shree Mathivanan, Victor Violet Dhayabaran, Mary Rajathei David, Muthugobal Bagayalakshmi Karuna Nidhi, Karuppasamy Muthuvel Prasath and Suvaiyarasan Suvaithenamudhan*

Affiliation:

• Department of Bioinformatics, Bishop Heber College (Autonomous), Tiruchirappalli, 620 017, Tamil Nadu, India

Keywords: Deep learning, artificial intelligence, artificial neural networks, machine learning, convolutional neural network, graph convolutional neural networks.

Abstract: Computer-aided drug design has an important role in drug development and design. It has become a thriving area of research in the pharmaceutical industry to accelerate the drug discovery process. Deep learning, a subdivision of artificial intelligence, is widely applied to advance new drug development and design opportunities. This article reviews the recent technology that uses deep learning techniques to ameliorate the understanding of drug-target interactions in computer-aided drug discovery based on the prior knowledge acquired from various literature. In general, deep learning models can be trained to predict the binding affinity between the protein-ligand complexes and protein structures or generate protein-ligand complexes in structure-based drug discovery. In other words, artificial neural networks and deep learning algorithms, especially graph convolutional neural networks and generative adversarial networks, can be applied to drug discovery. Graph convolutional neural network effectively captures the interactions and structural information between atoms and molecules, which can be enforced to predict the binding affinity between protein and ligand. Also, the ligand molecules with the desired properties can be generated using generative adversarial networks.

Cite this article as:

Mathivanan Jay Shree, Dhayabaran Violet Victor, David Rajathei Mary, Karuna Nidhi Bagayalakshmi Muthugobal, Prasath Muthuvel Karuppasamy and Suvaithenamudhan Suvaiyarasan*, Application of Deep Learning Neural Networks in Computer-aided Drug Discovery: A Review, Current Bioinformatics 2024; 19 () . https://dx.doi.org/10.2174/0115748936276510231123121404