Discovery Studio provides software applications covering the following areas: • Simulations • Including
Molecular Mechanics,
Molecular Dynamics,
Quantum Mechanics • For molecular mechanics based simulations: Include implicit and explicit-based solvent models and membrane models • Also includes the ability to perform hybrid
QM/MM calculations • Ligand Design • Including tools for
enumerating molecular libraries and library optimization •
Pharmacophore modeling • Including creation, validation and
virtual screening •
Structure-based Design • Including tools for
fragment-based placement and refinement,
receptor-ligand docking and pose refinement, de novo design • Macromolecule design and validation • Macromolecule engineering • Specialist tools for
protein-protein docking • Specialist tools for
Antibody design and optimization • Specialist tools for
membrane-bound proteins, including
GPCRs •
QSAR • Covering methods such as
multiple linear regression,
partial least squares,
recursive partitioning, Genetic Function approximation and 3D field-based QSAR •
ADME • Predictive toxicity ==See also==