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 ...
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.
Can I make this into a macrocycle? Effective methods for fragment growing, joining and cyclization
See how Spark successfully designs macrocycles that are identical or very similar to reported BRD4 macrocycle inhibitors.
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 ...
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 ...
Rapid and accessible in silico macrocycle design: Application to BRD4
Macrocyclization of pharmaceutical compounds plays an increasing role in drug discovery. With restricted conformational flexibility, macrocycles can contribute to improved binding affinity, selectivity and drug-like properties. Prediction of effective macrocyclization ...
Selectivity profiles in Activity Atlas
Demonstrates how applying Activity Atlas to activity deltas rather than to absolute activities provides additional insight into the often conflicting requirements of selectivity across multiple subtypes.
Summarizing and Understanding SAR and Activity Cliffs in GPCRs
In this poster we will show the use of activity cliff analysis in 3D as implemented in Activity Atlas™ and Activity Miner, to explore the SAR of different GPCR data ...
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 ...