Discovery Studio is an interactive computational chemistry and molecular modeling package with a broad variety of features for modeling and simulation. Here is a list of areas covered:

  • Predictive ADME/Tox and analysis
  • Biopolymer building and analysis
  • De novo ligand design
  • Electrostatics
  • Fragment-based lead design and optimization
  • Library design, optimization, and analysis
  • Compound profiling (HypoDB, Ligand Profiler)
  • Pharmacophore modeling and 3D database management
  • Protein modeling and refinement
  • Quantum mechanics/molecular mechanics (QM/MM) energetics calculations
  • QSAR and 2D/3D descriptor calculations
  • Sequence search, alignment and analysis
  • Simulations and visualization
  • Scripting and user interface customization
  • Structure-based design (docking, scoring, and pose analysis)
  • Molecular Visualization

This program is outside our areas of expertise and you will need to experiment with it and consult with it’s associated online documentation.

Availability and Setup

Discovery Studio is available on tripod, one of the twelve-core workstations in the Computer Graphics Lab (111 Cummington Mall, room 203). Two floating licenses are currently maintained.

Using Discovery Studio

Researchers using Discovery Studio may also wish to use CHARMm.

Additional Help/Documentation

Full documentation including Getting Started information is available within Discovery Studio’s online Help. Additional training and reference materials are available online at the Accelrys (developers of Discovery Studio) site.