Visualization, Exploration, and Screening of Chemical Space in Drug Discovery
J. Jesús Naveja, Fernanda I. Saldívar‐González, Diana L. Prado‐Romero, Angel Jonathan Ruiz-Moreno, Marco Antonio Velasco-Velázquez, Ramón Alain Miranda‐Quintana, José L. Medina‐Franco · 2024
The chapter discusses recent advances in computer-aided drug discovery, with particular emphasis on the concept and broad applications of chemical space and chemical or molecular multiverses. We also briefly describe progress on selected concepts, methodologies, resources, and applications that are part of multidisciplinary efforts in drug discovery: artificial intelligence (AI), machine learning (ML), virtual screening, and novel extended similarity methods for chemical space exploration. We emphasize public resources and open-source code available to the scientific community working in academia and nonprofit institutions.