Software resources

Design in 2D model in 3D: Live 3D pose generation from 2D sketches

Is using a 2D drawing application to design for kinase selectivity an oxymoron

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

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

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?

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 ...

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 ...