Discovery Studio
From Wikipedia, the free encyclopedia
Discovery Studio is a suite of software for simulating small molecule and macromolecule systems. It is developed and distributed by Dassault Systèmes BIOVIA[1] (formerly Accelrys).
The product suite has a strong academic collaboration programme,[2] supporting scientific research and makes use of a number of software algorithms developed originally in the scientific community, including Chemistry at Harvard Macromolecular Mechanics (CHARMM),[3] MODELLER,[4] DelPhi,[5] ZDOCK,[6] DMol3,[7][8] 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 quantum mechanics/molecular mechanics (QM/MM) calculations
- Ligand design
- Including tools for enumerating molecular libraries and library optimization
- Pharmacophore modeling
- Including creation, validation and virtual screening[9][10]
- Structure-based design
- Including tools for fragment-based placement and refinement,[11] receptor-ligand docking and pose refinement, de novo design
- Macromolecule design and validation
- Macromolecule engineering
- Specialist tools for protein-protein docking[12]
- Specialist tools for Antibody design[13] 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