Discovery Studio is a suite of software for simulating small molecule and macromolecule systems. It is developed and distributed by Dassault Systèmes 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 Chemistry at Harvard Macromolecular Mechanics (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 quantum mechanics/molecular mechanics (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
See also List of software for molecular mechanics modeling Quantum chemistry computer programs Molecular modelling Molecular design software Protein homology modelling MDL Chime
References
External links , Accelrys.com Discovery Studio Supporting free software tools: Discovery Studio Visualizer and ActiveX Controls
Recent news articles BioIT World News article on Discovery Studio BioInform (GenomeWeb)