A comprehensive update on the use of molecular topology applications for anti-infective drug discovery
Beatriz Suay‐García, Joan Climent, María Teresa Pérez‐Gracia, Antonio Falcó · Expert Opinion on Drug Discovery · 2025
INTRODUCTION: The rapid emergence of infectious diseases poses a significant threat to global economies and public health. To combat this, it is crucial to develop effective treatments. One essential tool in drug design is molecular topology, which uses topological indices to build QSAR models. This mathematical framework describes chemical compound structures, facilitating easy characterization. AREAS COVERED: Classical ligand-based molecular topology has a series of limitations that can be overcome by shifting focus into structure-based approaches. Recent developments have emerged, focusing on target protein topology rather than drug molecules. Techniques like TDA, ESPH, LWPH, and molecular GDL are among the new methods being explored. This review is based on literature searches utilizing PubMed, Web of Science, and Google Scholar to identify articles published between the year 2000 and 2024. EXPERT OPINION: The authors believe that it is time to move away from traditional molecular topology and toward innovative approaches and technologies. Shifting focus from ligand-based to structure-based molecular topology, combined with new databases and algorithms, can aid in fighting drug-resistant microorganisms. This shift opens a broader chemical space for developing new anti-infective drugs, ultimately improving public health outcomes.