The pursuit of accurate predictive models of the bioactivity of small molecules
Por:
Gonzalez-Ponce K., Martinez-Mayorga K., Neme A., Rosas-Jiménez J.G., López-López E., Medina-Franco J.L.
Publicada:
1 ene 2024
Ahead of Print:
1 ene 2024
Resumen:
Property prediction is a key interest in chemistry. For several decades there has been a continued and incremental development of mathematical models to predict properties. As more data is generated and accumulated, there seems to be more areas of opportunity to develop models with increased accuracy. The same is true if one considers the large developments in machine and deep learning models. However, along with the same areas of opportunity and development, issues and challenges remain and, with more data, new challenges emerge such as the quality and quantity and reliability of the data, and model reproducibility. Herein, we discuss the status of the accuracy of predictive models and present the authors' perspective of the direction of the field, emphasizing on good practices. We focus on predictive models of bioactive properties of small molecules relevant for drug discovery, agrochemical, food chemistry, natural product research, and related fields. © 2024 The Royal Society of Chemistry.
Filiaciones:
Gonzalez-Ponce K.:
Institute of Chemistry, Merida Unit, National Autonomous University of Mexico, Merida-Tetiz Highway, Km. 4.5, Yucatan, Ucu, Mexico
Martinez-Mayorga K.:
Institute of Chemistry, Merida Unit, National Autonomous University of Mexico, Merida-Tetiz Highway, Km. 4.5, Yucatan, Ucu, Mexico
Neme A.:
Institute for Applied Mathematics and Systems, Merida Research Unit, National Autonomous University of Mexico, Sierra Papacal, Yucatan, Merida, Mexico
Rosas-Jiménez J.G.:
Department of Theoretical Biophysics, IMPRS on Cellular Biophysics, Max-von-Laue Strasse 3, Frankfurt am Main, 60438, Germany
López-López E.:
Department of Chemistry, Graduate Program in Pharmacology, Center for Research and Advanced Studies, the National Polytechnic Institute, Mexico City, 07000, Mexico
Medina-Franco J.L.:
DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry National Autonomous University of Mexico, Mexico City, 04510, Mexico
gold, All Open Access; Gold Open Access
|