Guest Editors
Edgar López-López
Department of Chemistry and Graduate Program in Pharmacology, Center for Research and Advanced Studies of the National Polytechnic Institute – CINVESTAV
Edgar López López is a researcher at the Department of Pharmacology, CINVESTAV, where he specializes in discovering and optimizing anticancer compounds using artificial intelligence, cheminformatics, and molecular modeling. Recognized as a 'Top 100 Future Leader' by the American Chemical Society, Edgar has made significant contributions to the scientific community, with over 30 publications to his name. His research is focused on harnessing natural product databases, de novo molecular design, and advanced in silico techniques, including polypharmacological and multiparameter optimization strategies, to identify and refine bioactive molecules with therapeutic potential. By combining computational and experimental approaches, Edgar is dedicated to accelerating the development of innovative treatments for cancer and other pressing global health challenges.
José L. Medina-Franco
DIFACQUIM research group, Department of Pharmacy, School of Chemistry, National Autonomous University of Mexico
Medina-Franco holds a BSc in Chemistry from the National Autonomous University of Mexico (UNAM), as well as both a MSc and Ph.D. degree from UNAM. In 2005, Dr. Medina Franco joined the University of Arizona as a postdoctoral fellow, and in August 2007, he was named Assistant Member at the Torrey Pines Institute for Molecular Studies in Florida. In 2013, he conducted research at the Mayo Clinic, and the following year, he joined UNAM as Principal Investigator and Full-Time Research Professor. He currently leads the DIFACQUIM research group at UNAM. Since 2007, Dr. Medina Franco has been a member of the National Researcher System, National Council of Science and Technology in Mexico, where he holds the highest level, III. In 2016, he was appointed as a Research Collaborator at the Mayo Clinic, and in 2017, he was named a Fellow of the Royal Society of Chemistry (UK).
Collection Overview
The integration of computational methods into drug discovery has revolutionized the field by accelerating the identification and optimization of therapeutic candidates while reducing costs and timeframes. With the increasing complexity of biological targets and the vast chemical space to explore, approaches such as artificial intelligence, molecular modeling, and virtual screening have become indispensable tools in modern drug development. These methods not only enhance our ability to predict molecular interactions and optimize lead compounds but also enable a deeper understanding of polypharmacology, off-target effects, and multiparameter optimization.
This Methods Collection aims to provide a comprehensive resource for researchers engaged in computational drug discovery by showcasing state-of-the-art methodologies and innovative applications. It will include practical insights into structure- and ligand-based drug design, cheminformatics workflows, and database-driven approaches, making it a valuable guide for both seasoned researchers and newcomers to the field. By sharing robust protocols, case studies, and interdisciplinary strategies, this collection will foster collaboration, reproducibility, and innovation within the scientific community.
Ultimately, the Methods Collection seeks to bridge the gap between computational advancements and experimental validation, offering a foundation for the development of novel therapeutics targeting global health challenges.
Articles
Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro
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2025
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1School of Medicine, Universidad Nacional Autónoma de México (UNAM), 2Investigadores por México, Secretaría de Ciencia, Humanidades, Tecnología e Innovación (SECIHTI), 3Research and Development in Biotherapeutics Unit (UDIBI), National School of Biological Sciences, National Polytechnic Institute, 4National Laboratory for Specialized Services of Investigation, Development and Innovation (I+D+i) for Pharma Chemicals and Biotechnological products, LANSEIDI-FarBiotec-CONAHCYT, 5Immunology Department, National School of Biological Sciences, National Polytechnic Institute
Abstracts
Computational evaluation of pharmacokinetic properties and toxicity of drug candidates
Carlos Mendez-Cuesta*1,
Constanza Duran-Becerra1
1Universidad Autónoma Metropolitana Xochimilco
Investigation of pharmacokinetics and drug-likeness profile of C-O-C type biflavonoids as anti‑cancer compounds via molecular docking and DFT study
Tsomene Doungmo Stany Lionel *1
1Department of Organic Chemistry/ Faculty of Science/ University of Yaoundé 1
Investigating the Antioxidant Properties of Base Shift Compounds Using Computational and Experimental Approaches
Samaneh Barani Pour*1,
Jaber Jahanbin Sardroodi *2
1[a] Molecular Science and Engineering Research Group (MSERG), Molecular Simulation Lab, Azarbaijan Shahid Madani University, Tabriz, Iran,
2Molecular Science and Engineering Research Group (MSERG), Department of Chemistry, Molecular Simulation Lab, Azarbaijan Shahid Madani University, Tabriz, Iran