Comparing ligand and protein electrostatics of Btk inhibitors
In this case study, protein interaction potentials implemented in Flare, Cresset’s structure-based design software, were used to calculate a detailed map of the electrostatic character of the protein active site of Bruton’s tyrosine kinase (Btk), and compared to ligand fields to get a detailed understanding of ligand binding and SAR.
Flare web clip tips and tricks
- Visualizing protein-ligand interactions
- Docking ligands with Lead Finder
- Protein alignment and superposition
Empowerment of rare disease patients in modern healthcare delivery
Patients with rare conditions are using their collective power to get access to better medicines. David Cavalla describes how patient communities are campaigning on social media, forming charities and even starting their own drug companies.
Meet us in September
- 6th, Cambridge Cheminformatics Network Meeting, Cambridge, UK
- 10th – 13th, RSC/SCI Medicinal Chemistry Symposium, Cambridge, UK – find us on Stand E
- 11th, BAGIM Panel on Cloud Computing for Molecular Modeling, Boston, MA, USA
- 19th, Pharma ChemOutsourcing, Long Branch, NJ, USA
- 29th, UK QSAR Autumn Meeting, Manchester, UK