Resources

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?

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 ...

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

Case study

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

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 ...

Using Spark to design macrocycle BRD4 inhibitors

Case study

Macrocyclization of pharmaceutical compounds plays an increasing role in drug discovery. Macrocycles can provide several advantages such as favorable drug-like properties, and increased selectivity and binding affinity. Here we present ...

Accurate Protein Electrostatics Add a New Dimension to Structure-based Design

Publication | International Pharmaceutical Industry (pages 38-43) | 2017

Tim Cheeseright, Katriona Scoffin

Comparing ligand and protein electrostatics of Btk inhibitors

Case study

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 ...

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Finding new chemical matter using electrostatic and shape-based approaches: Successes and failures

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

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

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

Using Spark to design macrocycle BRD4 inhibitors

Accurate Protein Electrostatics Add a New Dimension to Structure-based Design

Comparing ligand and protein electrostatics of Btk inhibitors

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