Understanding Receptor‐Ligand Interactions as a Prerequisite for—Virtual Screening
Gerhard Klebe, Ulrich Grädler, Sven Grüneberg, Oliver Krämer, Holger Gohlke · Methods and principles in medicinal chemistry · 2000
This chapter contains sections titled: Introduction The Structure of the Target Protein: Starting Point for Virtual Screening Experiments Thermodynamic Parameters Determining Ligand Binding Spatial Location of Putative Interaction Sites Between Ligands and Proteins Using Putative Interaction Sites for the Placement of Possible Ligands Consecutive Hierachical Filtering as a Strategy for Virtual Screening of Larger Ligands Of Ultimate Importance: A Discriminative and Reliable Scoring Function The Targets used for Virtual Screening 3-D QSAR Analysis to Rank and Predict Binding Affinities of Mutually Superimposed Ligands Summary and Conclusions