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Empirical Scoring Functions for Structure-Based Virtual Screening: Applications, Critical Aspects, and Challenges

Isabella A. Guedes, Felipe S. S. Pereira, Laurent E. Dardenne
2018 Frontiers in Pharmacology  
Empirical scoring functions are widely used for pose and affinity prediction.  ...  Particular emphasis will be given to the discussion of critical aspects and further directions for the development of more accurate empirical scoring functions.  ...  CONCLUSION The development of accurate empirical scoring functions to predict protein-ligand binding affinities is a key aspect in SBDD.  ... 
doi:10.3389/fphar.2018.01089 pmid:30319422 pmcid:PMC6165880 fatcat:johy46r7pzfclbpigg6kqpmqza

Structure-Based Virtual Screening: From Classical to Artificial Intelligence

Eduardo Habib Bechelane Maia, Letícia Cristina Assis, Tiago Alves de Oliveira, Alisson Marques da Silva, Alex Gutterres Taranto
2020 Frontiers in Chemistry  
Thus, scoring functions are the main reason for the success or failure of SBVS software.  ...  SBVS attempts to predict the best interaction mode between two molecules to form a stable complex, and it uses scoring functions to estimate the force of non-covalent interactions between a ligand and  ...  ACKNOWLEDGMENTS The authors would like to thank the Federal Univesity of São João del-Rei (UFSJ) and the Federal Center for Technological Education of Minas Gerais (CEFET-MG) for providing the physical  ... 
doi:10.3389/fchem.2020.00343 pmid:32411671 pmcid:PMC7200080 fatcat:am6zdkybezgkln3b4ybr7rgfwe