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Data-driven estimation of optimally-designed perturbation networks in relative alchemical free energy calculations

Automated Assessment of Binding Affinity via Free Energy Perturbation

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

Flexible and Integrated Collaborative Tool to Aid, Coordinate, and Inspire Small Molecule Discovery - Application to Kinase Inhibitors

PickR_Pick diverse R-groups for library design using 3D electrostatics and shape

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.