Cresset Flare V12: CADD Platform for Small Molecule Drug Discovery

Flare V12 is Cresset's latest computer-aided drug design (CADD) solution for discovery, design, and optimization of small molecules .

Key New Features in V12

Faster Free Energy Perturbation (FEP)

• 50%+ Faster Calculations: New simulation engine and workflow aggressively cut calculation times while maintaining excellent predictive performance .

• Expanded Chemistry Support: Ring-breaking transformations model scaffold hopping, cyclizations, and ring-size modifications in a single step .

• Improved Accuracy: Replica Exchange for broader conformational sampling; Grand Canonical Monte Carlo for enhanced water sampling of buried binding sites .

Extended Molecular Dynamics

• Supports covalent ligands, non-standard amino acids, and post-translationally modified proteins with automatically calculated enhanced parameters .

Core Capabilities