Assessment of Binding Affinity via Alchemical Free Energy Calculations
3D-QSAR study on JAK inhibitors
196 inhibitors of Janus Kinases JAK1 and JAK2 were used to develop predictive machine learning and Field QSAR models in Forge
Flexible and Integrated Collaborative Tool to Aid, Coordinate, and Inspire Small Molecule Discovery - Application to Kinase Inhibitors
Electrostatic Complementarity as a Fast and Effective Tool to Optimize Binding and Selectivity of Protein–Ligand Complexes
Using Electrostatic Complementarity™ to design compounds: A new approach to visualize and predict activity
Electrostatic interactions between small molecules and their respective receptors are a key contributor to the free energy of binding. Understanding the Electrostatic Complementarity™ (EC) between ligands and binding pockets holds ...