Molecular Dynamics SimulationsStudy the conformational changes of proteins and assess the stability of protein-ligand complexes
Binding affinity predictionsFind the molecules that matter with accurate binding affinity predictions
Publication In Silico Methods for Ranking Ligand–Protein Interactions and Predicting Binding Affinities: Which Method is Right for You?Measuring how well a ligand binds to its target is a central aim of all drug discovery programs and a range of computational methods can be used. So...
Citation Understanding the substrate recognition and catalytic mechanism of methyl fucosidases from glycoside hydrolase family 139Understanding the substrate recognition and catalytic mechanism of methyl fucosidases from glycoside hydrolase family 139 Zak McIver, Alicia...
Citation Drug Repurposing by Virtual Screening: identification of new already approved ROCK inhibitors as promising drugs to target neurodegenerationDrug Repurposing by Virtual Screening: identification of new already approved ROCK inhibitors as promising drugs to target neurodegeneration...
Citation 2D-QSAR driven design, molecular docking, molecular dynamics simulation and MM/GBSA studies on quinazoline derivatives for development of VEGFR-2 inhibitors2D-QSAR driven design, molecular docking, molecular dynamics simulation and MM/GBSA studies on quinazoline derivatives for development of...
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...
