Article Application of generative AI to design covalent inhibitors of prolyl oligopeptidaseGenerative chemistry is revolutionizing drug discovery, using AI to efficiently explore entirely new areas of chemical space in the search for...
Poster What rings do medicinal chemists use, and why?We analyzed ring systems and substitution patterns from the literature, and identifyed the best bioisosteric replacements for each system....
Article Finding Spirocyclic and Strongly sp3 Cores as Scaffold and R-group ReplacementsWe show how Spark™ can focus searches on sp3 rich fragments to achieve compound designs with improved properties
Webinar Discovery and development of EP652, A METTL3 Inhibitor with efficacy in liquid and Solid Tumour ModelsWe highlight computational analysis and modeling that facilitated in-silico design; providing a potent, active and tractable METTL3 inhibitor...
Case study Free Energy calculations and bioisosteric replacement studies for identification of potential inhibitors of SARS-CoV-2 Mpro cystein proteaseObjective Cresset Discovery Services, specialists in Free Energy Perturbation (FEP) methods, carried out an FEP study on a dataset of compounds...
Compound idea generationCompound idea generation is the process of designing new molecular structures likely to bind a biological target, using structural insights,...
Article Flare™ V11 released: Generative AI tools, constrained Protein-Protein Docking, detached calculations and many more enhanced featuresWe are excited to announce the latest release of Flare V11, which brings a range of new features and significant enhancements designed to make computational...
Water ReplacementPick up additional ligand-protein interactions by displacing crystallographic waters
