Prediction of Non‐bonded Interactions in Drug Design
Hans‐Joachim Böhm · Methods and principles in medicinal chemistry · 2003
Introduction Major Contributions to Protein-Ligand Interactions Description of Scoring Functions for Receptor-Ligand Interactions Force Field-based Methods Empirical Scoring Functions Knowledge-based Methods Some Limitations of Current Scoring Functions Influence of the Training Data Molecular Size Water Structure and Protonation State Application of Scoring Functions in Virtual Screening and De Novo Design Successful Identification of Novel Leads Through Virtual Screening De novo Ligand Design with LUDI Outlook Acknowledgments References