July 2022 newsletter
Comp chem news including New Flare™ Python Cookbook and KNIME nodes 2.7 released
Robert Scoffin, CEO, reviews 2021 - from our continued growth and scientific developments across software and discovery solutions.
Water molecules play a very important role in biochemical processes beyond acting as mere chemical solvents. Learn how GIST water analysis in Flare™ provides insights into the detailed energetics of water binding, to guide successful computer-aided molecule design.
The power of free energy perturbation (FEP) to effectively predict binding affinity and facilitate ligand design has been widely demonstrated. Cresset Discovery CADD scientists can work with your in-house team to provide the required computational chemistry expertise and infrastructure to set up and perform FEP calculations.
Dr Ashraf Zarkan, University of Cambridge, presents his research into a novel therapy for urinary tract infections (UTIs) in collaboration with Cresset Discovery. Combining cutting-edge research with in-silico drug discovery expertise successfully identified a set of novel inhibitors and, in proof of concept, confirmed their ability to reduce pathogenicity in clinical strains of uropathogenic E.coli.