Discovery Studio
Discovery Studio is a suite of software for simulating small molecule and macromolecule systems. It is developed and distributed by Dassault Systèmes BIOVIA.
The product suite has a strong academic collaboration programme, supporting scientific research and makes use of a number of software algorithms developed originally in the scientific community, including CHARMM, MODELLER, DELPHI, ZDOCK, DMol3 and more.
Scope
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