Resources

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?

Poster

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

Poster

See how Spark successfully designs macrocycles that are identical or very similar to reported BRD4 macrocycle inhibitors.

Deciphering Kinase SAR using electrostatics

Poster

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

Poster

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

Poster

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

Poster

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

Poster

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

Poster

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

Poster

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 ...

Activity Atlas: A highly efficient method to extract key insights from SAR

Poster

Computational modeling techniques, including both structure and ligand centric methods, are still key for understanding SAR around positive and negative potentiators of ion channel currents.

Activity cliffs defining PI3K subtype selectivity identified, visualized and explained with Activity Miner

Poster

Presentation of a technique for locating activity cliffs in the context of the target active site. Using this method critical SAR regions are clearly and rapidly identified. Furthermore the reason ...

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Using Electrostatic Complementarity™ to design compounds: A new approach to visualize and predict activity

Adding pharmacophores to shape and electrostatics: Too much of a good thing?

Can I make this into a macrocycle? Effective methods for fragment growing, joining and cyclization

Deciphering Kinase SAR using electrostatics

Predicting activity using the Electrostatic Complementarity of protein-ligand complexes

Rapid and accessible in silico macrocycle design: Application to BRD4

Selectivity profiles in Activity Atlas

Summarizing and Understanding SAR and Activity Cliffs in GPCRs

Improving new molecule design using electrostatics

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

Activity Atlas: A highly efficient method to extract key insights from SAR

Activity cliffs defining PI3K subtype selectivity identified, visualized and explained with Activity Miner

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