Receptor flexibility must be incorporated into structure-based drug design in order to portray
a more accurate representation of a protein in solution. Our approach is to generate …

Developing methods to incorporate protein flexibility into structure-based drug design is an
important challenge. Our approach uses multiple protein structures (MPS) to create a …

We have developed a receptor-based pharmacophore method which utilizes a collection of
protein structures to account for inherent protein flexibility in structure-based drug design …

Docking ligands into an ensemble of NMR conformers is essential to structure‐based drug
discovery if only NMR structures are available for the target. However, sequentially docking …

Receptor-based drug discovery can increase the novelty of a hit list over ligandbased
models that are dependent on known inhibitors. It is important to explore new conformational …

DoMCoSAR is a novel approach for statistically determining the do cking m ode that is co
nsistent with as tructure− a ctivity r elationship. The approach establishes the binding mode …

We have recently presented a new pharmacophore design method that allows for the
incorporation of the inherent flexibility of a target active site. The flexibility of the enzymatic …

The capacity of proteins to adapt their structure in response to various perturbations
including covalent modifications, and interactions with ligands and other proteins plays a …

To produce reliable predictions of bioactive conformations is a major challenge in the field of
structure-based inhibitor design and is a requirement for accurate binding free energy …

Side-chain flexibility of ligand-binding sites needs to be considered in the rational design of
novel inhibitors. We have developed a method to generate conformational ensembles that …