Exploiting Ligand Conformations in Drug Design
Jonas Boström, Andrew Grant · Methods and principles in medicinal chemistry · 2007
This chapter contains sections titled: Introduction Molecular Geometry and Energy Minimizations Conformational Analysis Techniques The Relevance of the Input Structure Software Generating Relevant Conformational Ensembles Conformational Energy Cutoffs Thermodynamics of Ligand Binding Methods and Computational Procedure Calculated Conformational Energy Cutoff Values Importance of Using Solvation Models Diverse or Low-Energy Conformational Ensembles? Methods and Computational Procedure Reproducing Bioactive Conformations Using Different Duplicate Removal Values Combinatorial Explosion in Conformational Analysis Representing a Conformational Ensemble by a Single Conformation Using Conformational Effects in Drug Design Conformational Restriction Shape-Based Scaffold Hopping Conclusions