Flexible and Integrated Collaborative Tool to Aid, Coordinate, and Inspire Small Molecule Discovery - Application to Kinase Inhibitors
Electrostatic Complementarity as a Fast and Effective Tool to Optimize Binding and Selectivity of Protein–Ligand Complexes
Using Electrostatic Complementarity™ to design compounds: A new approach to visualize and predict activity
Electrostatic interactions between small molecules and their respective receptors are a key contributor to the free energy of binding. Understanding the Electrostatic Complementarity™ (EC) between ligands and binding pockets holds ...
Electrostatic Complementarity™ as a fast and effective tool to optimize binding and selectivity of protein-ligand complexes
Finding new chemical matter using electrostatic and shape-based approaches: Successes and failures
Electrostatic and shape-based methods have become a standard part of the drug design workflow, used in hit-finding, hit to lead and lead optimization strategies. The methods build on earlier pharmacophore ...
Adding pharmacophores to shape and electrostatics: Too much of a good thing?
Demonstrated that use of pharmacophore constraints with Cresset electrostatic and shape based scoring method is generally favorable.