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^[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 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 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

See also

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