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...
Webinar What’s new in Flare™ V12: significant enhancements to FEP and structure-based methodsFind out what’s new in Flare V12 in our latest webinar
Article Flare™ V12 released: Significant improvements to FEP calculations and structure-based methodsWe are pleased to announce the release of Flare V12, which introduces a range of new capabilities and enhancements aimed at improving the efficiency,...
Webinar Modality Agnostic Drug Discovery Strategies for Data Sparse TargetsThis webinar in collaboration with Avammune, focuses on pursuing novel drug discovery targets with sparse or fragmented data...
Poster Cresset in silico solutions – harnessing digital transformation to drive workflow efficiencies
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 Prediction before synthesis and testing: A Hit Discovery and triaging workflow for TYK2A workflow to triage the results from a virtual screening experiment and assess binding affinity using FEP
Case study A new prospective study of TYK2 with Flare FEP™We test the predictive abilities of Free Energy Perturbation (FEP) on the TYK2 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
