Suvarna Garge (Editor)

Discovery Studio

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Discovery Studio is a suite of software for simulating small molecule and macromolecule systems. It is developed and distributed by Accelrys.

Contents

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)

    • References

    Discovery Studio Wikipedia
    (Text) CC BY-SA