Editorial: Computational chemogenomics: In silico tools in pharmacological research and drug discovery
Norberto Sánchez‐Cruz, Eli Fernández‐de Gortari, José L. Medina‐Franco · Frontiers in Pharmacology · 2023
Computational chemogenomics: In silico tools in pharmacological research and drug discoveryChemogenomics aims towards the systematic identification of small molecules that interact with protein targets and modulate their function (Quinlan et al., 2021).This research field is a crucial discipline in pharmacological research and drug discovery, as it allows the identification of novel bioactive compounds and therapeutic targets, as well as the elucidation of the mechanism of action of known drugs.In principle, the final goal of chemogenomics is identifying small molecules that can interact with any biological target.However, considering the number of existing small molecules and biological targets, this task is basically impossible to achieve experimentally.Developments in computer science-related disciplines, such as cheminformatics, molecular modelling, and artificial intelligence (AI) have made possible the in silico analysis of millions of potential interactions between small molecules and biological targets, prioritizing on a rational basis the experimental tests to be performed, reducing with that the time and costs associated with them.These computational approaches represent the toolbox of computational chemogenomics (Mestres, 2004;Jacoby et al., 2018).Methods from computational chemogenomics have become crucial in pharmacological research and drug discovery.Advances in computer science and AI, as well as the growing availability of experimental data, have opened the door to the development and refinement of new computational models.These models require thorough validation and dissemination within the scientific community.The present Research Topic brings together experts that discuss, in five original research papers, recent advances and applications of computational chemogenomics in pharmacological research and drug discovery.Hu et al. presents the identification of novel inhibitors of a mutant of Isocitrate dehydrogenase (IDH), IDH1-R132C, an oncogenic metabolic enzyme.The inhibitors were identified by means of docking-based virtual screening of a commercial synthetic