Discovery Studio

Discovery Studio is a suite of software for simulating small molecule and macromolecule systems. It is developed and distributed by Dassault Systemes BIOVIA (formerly Accelrys).

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

Recent News Articles

 * BioIT World News article on Discovery Studio
 * BioInform (GenomeWeb)