Discovery Studio

Scope

• 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

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