Computational Strategies and Modern Drug Design Approaches for Neglected Tropical Diseases

Neglected tropical diseases (NTDs) remain a significant global health challenge, disproportionately affecting vulnerable populations in low- and middle-income regions. Despite their impact, many NTDs continue to receive limited research funding and drug development attention. Traditional discovery pipelines are often lengthy and resource-intensive, prompting growing interest in cost-efficient strategies such as drug repurposing and computational drug design. Advances in structural biology, cheminformatics, computational chemistry, and artificial intelligence now enable the rational exploration of drug-target interactions through methods such as molecular docking, molecular dynamics simulation, QSAR modelling, and free energy calculations. However, many NTDs remain underexplored at the molecular level, with limited structural data for key pathogenic proteins and a need for standardized, transparent, and reproducible computational workflows that can strengthen the connection between in silico predictions and experimental validation.This Research Topic aims to unify multidisciplinary contributions that harness computational strategies for identifying, repurposing, and optimizing therapeutics against neglected tropical diseases. The aim is to advance our understanding of how integrated computational approaches - including structure-based design, ligand-based modelling, AI-assisted discovery, and molecular simulations - can bridge the gap between virtual screening and experimentally validated therapeutic candidates. It seeks to encourage robust and reproducible pipelines that combine predictive modelling with mechanistic insight, ultimately shortening the path from virtual hit identification to viable treatment development.To gather further insights into computational approaches for NTD drug discovery and optimization, we welcome articles addressing, but not limited to, the following themes:&#8226 Drug repurposing strategies for neglected tropical diseases&#8226 Structure-based drug design and virtual screening of pathogen targets&#8226 Applications of molecular docking and molecular dynamics in mechanism elucidation&#8226 Use of free energy calculations to understand binding affinity and selectivity&#8226 Quantitative structure-activity relationship (QSAR) modelling and data integration&#8226 AI and machine learning approaches for target identification and compound optimization&#8226 Development of standardized and reproducible computational workflows&#8226 Case studies linking computational design with experimental validationThis Research Topic welcomes a range of article types, including original research articles, reviews, mini-reviews, perspectives, methods articles, and data reports, particularly those presenting reproducible workflows, benchmarking studies, or case applications with direct implications for medicinal chemistry and translational pharmacology. Topic editors: José Rogério A. Silva, Celestin Nzanzu Mudogo Source: https://www.frontiersin.org/research-topics/81529/computational-strategies-and-modern-drug-design-approaches-for-neglected-tropical-diseases