Filtered by Flare™

Automated Assessment of Binding Affinity via Free Energy Perturbation

Developing a Robust Method for Automated Assessment of Binding Affinity via FEP

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

Deciphering Kinase SAR using electrostatics

Protein interaction potentials and ligand fields are a powerful way of understanding the electrostatics of ligand-protein interactions. The knowledge gained is invaluable for informing ligand design to optimize activity and ...

Investigating the SAR of XIAP ligands with Electrostatic Complementarity maps and scores

In this case study, we used the Electrostatic Complementarity™ maps available in Flare™ to investigate the protein-ligand electrostatic interactions and the SAR of a set of inhibitors of the X-linked ...

Predicting activity using the Electrostatic Complementarity of protein-ligand complexes

We present the theoretical background of our Electrostatic Complementarity™ descriptors along with several case studies showing the practical application of the scores to the prediction of activity and of the ...

Comparing ligand and protein electrostatics of Btk inhibitors

In this case study, protein interaction potentials implemented in Flare were used to calculate a detailed map of the electrostatic character of the protein active site of Bruton’s tyrosine kinase ...

Improving new molecule design using electrostatics

Exploring the application of ligand and protein electrostatics to the design of new molecules using our applications Torch and Flare.

Putting electrostatics and water at the heart of structure-based design

Protein interaction potentials and ligand fields, as implemented in Flare, are a powerful way of understanding the electrostatics of ligand-protein interactions. The inclusion of stable water molecules following a 3D-RISM ...

Docking Factor-Xa ligands with Lead Finder

In this case study, two different Lead Finder docking modes (standard and extra precision) were used in docking studies on a small number of Factor-Xa (FXa) protein-ligand complexes originally used ...