Current Trends in Drug Discovery Based on Artificial Intelligence and Computer-Aided Drug Design


Closes 28 July, 2024

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Journal: Current Topics in Medicinal Chemistry
Guest editor(s):Dr. Igor J. Dos Santos Nascimento
Co-Guest Editor(s):

Introduction

Drug development discovery has faced several challenges over the years. In fact, the evolution of classical approaches to modern methods using computational methods, or Computer-Aided Drug Design (CADD), has shown promising and essential results in any drug discovery campaign. Among these methods, molecular docking is one of the most notable for identifying critical drugs in the last decade. However, not considering the ligand and target flexibility is a great challenge to this approach. Using molecular dynamics (MD) can overcome these limitations and generate information about thermodynamics, binding kinetics, and disassociation of ligands. Since 1980, until the actuality, MD simulations have been frequently applied to study proteins and polymer movements, providing the expansion of bioinformatics and computer sciences. In addition, constant software and hardware developments confirm the high applicability of this technique. The critical information about protein-ligand interactions generated in MD simulations can be used to discover new information to design promising drugs. Thus, it is essential to use computational approaches to accelerate drug discovery in laboratories. Furthermore, advances in using artificial neural networks, or artificial intelligence (AI), are notable in discovering, identifying, and designing new drugs. Advances in bioinformatics increasingly allow these tools to be used in medicinal chemistry and drug discovery. Finally, this special issue will select comprehensive reviews that show the potential of CADD methods and the use of AI in drug development, concepts, and applications to discover promising compounds against several diseases, highlighting its power in drug design campaigns.

Keywords

AI methods;, CADD, SBDD, LBDD, FBDD, de novo design, molecular docking, molecular dynamics, quantum chemistry, molecular mechanics, machine learning, deep learning, Artificial neural networks

Sub-topics


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