Article In Silico Library Enumeration in Flare™: Using prebuilt and custom reactions to ‘synthesize’ heterobifunctional moleculesWhat is library enumeration? Library enumeration is a useful tool to build virtual compound libraries for in silico experiments, such as virtual...
Article Benefits of the new Spark™ Agrochemical DatabaseWe have created a new Spark database based on PubChem Agrochemical classification, which will be of value to our Agrochemical research and will...
Article Using Protein-Ligand Interaction Fingerprints to Cluster Your Molecular DataMolecular fingerprints, which efficiently describe molecular structures and allow rapid comparison of similarity, are particularly valuable...
Article Validating AI protein structure prediction models using Free Energy Perturbation (FEP) calculations in Flare™ FEPAccurate protein-ligand binding free energy calculations are a valuable tool in computational drug discovery as they enable the identification...
Article Boosting computational chemistry in Flare with AI-Powered AssistantsIntroduction In the fast-paced world of computational chemistry and drug discovery, efficiency and accessibility are key. At Cresset, we’...
Article Flare™ V10 released: Absolute Free Energy Perturbation Calculations, Protein-Protein Docking and more enhanced featuresThe new Flare release brings new and enhanced scientific features both for computational and medicinal chemists. These include significantly...
Article Macrocycle inhibitor BRD-810 binding site exploration, preparation and drug design using Flare™ water analysis 3D-RISMIn this blog I will show the value of using 3D-RISM1 a Flare water analysis tool, to analyze a macrocycle inhibitor bound to the active site of human...
Article Charge changes and new analytical features in Flare™ FEPA significant improvement in Flare™ FEP is the ability to perform perturbations with ligands which have different charge states within the same...
Article Flare™ V9 released: Spark™ bioisostere replacement, Homology Modeling, ensemble MM/GBSA and more in the latest release of Cresset’s CADD solution Version 9 of Flare, Cresset’s CADD solution, brings new and enhanced scientific features and methods for all users. These include...
Article Protein Dynamics and Drug Discovery: elevate your project development with Principal Component AnalysisOverview In drug discovery, detailed knowledge of protein-ligand interactions are key to understand the recognition processes between the...
Article Electrostatics of the Topliss tree A widespread problem in drug discovery had been to find the optimum substitution on a benzene ring or on the benzenoid portion of a fused ring...
Article Connecting your discovery data and systems landscape with Torx®Data silos in discovery chemistry are still a problem In today’s challenging small molecule discovery environment, innovation cycle time is...
