Flare a computer assisted drug design tool from Cresset, in combines an intuitive interface to molecular visualisation, structure-activity analysis and molecular docking with a python API for building workflows.
This update brings new Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) method for calculating the binding free energy of ligand-protein complexes, a significant expansion of Flare FEP domain of applicability, Grand Canonical Nonequilibrium Candidate Monte Carlo (GCNCMC) for GIST water analysis, calculation and display of HOMO/LUMO orbitals for QM calculations, more than 100 new reactions for Library Enumeration, new and enhanced features for protein and homology modeling.