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Application of generative AI to design covalent inhibitors of prolyl oligopeptidase
Generative chemistry is revolutionizing drug discovery, using AI to efficiently explore entirely new areas of chemical space in the search for...
Flare™ V12 released: Significant improvements to FEP calculations and structure-based methods
We are pleased to announce the release of Flare V12, which introduces a range of new capabilities and enhancements aimed at improving the efficiency,...
Prediction before synthesis and testing: A Hit Discovery and triaging workflow for TYK2
A workflow to triage the results from a virtual screening experiment and assess binding affinity using FEP
Finding Spirocyclic and Strongly sp3 Cores as Scaffold and R-group Replacements
We show how Spark™ can focus searches on sp3 rich fragments to achieve compound designs with improved properties
Best practices for using the Flare™ AI Assistants
The introduction of AI assistants in Flare V11 reflects a broader objective: to streamline routine molecular modelling tasks, reduce efforts...
Generate highly predictive AI ADME models from your proprietary data
Cresset’s AI ADME model building technology enables the generation of reliable, highly predictive ADME models from proprietary and public data....
Flare™ V11 released: Generative AI tools, constrained Protein-Protein Docking, detached calculations and many more enhanced features
We are excited to announce the latest release of Flare V11, which brings a range of new features and significant enhancements designed to make computational...
Explore new binding opportunities with pocket detection
Pocket detection enables the exploration of the structural landscape of a target protein, uncovering potential druggable binding sites and...
What does scaffold hopping mean to you?
We explore the different meanings of scaffold hopping in drug discovery
Latest advances in FEP: We’re Going to Need a Bigger Drug Discovery Toolbox…
Introduction Time flies when you are having fun! I can’t believe that it has been over five years since writing the blog post – Free Energy...
Enhancing QSAR Models: tackling descriptor intercorrelation with robust Gradient Boosting Machine Learning models in Flare™
In a typical drug discovery scenario, we often deal with large numbers of compounds, their associated properties, and activities gathered from...
Prioritizing Heterobifunctional Molecule Designs Using Electrostatic Complementarity™
What are heterobifunctional molecules? With the constant issues arising with small molecule drug discovery, such as enzymatic resistance mechanisms...
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