Insights in Drug Discovery in Bioinformatics

Computational methods now shape every stage of drug discovery, from target identification to lead optimization and repurposing. The Drug Discovery in Bioinformatics section sits where cheminformatics, structural biology, machine learning and pharmacology meet, accelerating the search for safe and effective therapeutics. This collection celebrates that progress: it brings together leading voices to highlight state-of-the-art developments and to set the agenda for the questions that will define the field next.This Research Topic aims to provide an overview of the most recent advances in computational drug discovery. It seeks to show how docking, virtual screening, generative design and predictive modeling can shorten the path from biological insight to candidate molecules. Without losing sight of past achievements, the goal is to explore the potential of future work, addressing the accuracy, validation and data challenges that remain at the forefront of this multidisciplinary area.The scope is broadly defined yet focused on areas where significant innovative strides have been made. We welcome contributions that emphasize:• Structure-based and ligand-based virtual screening• Molecular docking, dynamics and free-energy methods• Generative models and AI for de novo molecular design• Target identification, druggability and drug repurposing• QSAR, ADMET prediction and toxicity modeling• Protein-ligand interaction prediction and binding affinity estimation• Open datasets, benchmarks and reproducible pipelines for drug discoveryThis collection welcomes contributions reflecting on current developments and plotting pathways for upcoming research, from Editorial Board Members of the section, from authors they refer, and, on invitation, from a small number of external researchers whose work is shaping the direction of the field. Authors are encouraged to engage critically with their fields, identify the current challenges and propose novel solutions that advance bioinformatics tools and their application to real biological problems. Topic editors: Rajesh Kumar Pathak, Akshay Uttarkar, Pranab Kishor Mohapatra, Jun-Mo Kim, Rajnish Kumar, Wen Zou Source: https://www.frontiersin.org/research-topics/83230/insights-in-drug-discovery-in-bioinformatics