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.

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

• Molecular Mechanics Programs
• Quantum Mechanics Software
• Molecular Modeling
• Molecular Design Software
• Protein homology modeling
• MDL Chime

• Accelrys.com
• Discovery Studio
• Supporting free software tools: Discovery Studio Visualizer and ActiveX Controls Archived 2011-11-19 at the Wayback Machine

• BioIT World News article on Discovery Studio Archived 2011-10-07 at the Wayback Machine
• BioInform (GenomeWeb)