Simbiosys
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Lua error in Module:Infobox at line 314: malformed pattern (missing ']'). SimBioSys (short for Simulated Biomolecular Systems) is a Toronto-based chemistry software company focusing on structure based drug discovery and retrosynthetic analysis tools. It has established a strong reputation as one of the leading developers of flexible docking applications, virtual screening methods and computer aided organic synthesis design.
In 2014, SimBioSys was acquired by John Wiley & Sons.[1]
Areas of Expertise
Founded by a group of computer scientists and chemists, SimBioSys combines sophisticated search algorithms, machine learning techniques and informatics approaches with chemical knowledge and modelling.
Products
- eHiTS [2] - A fragment based flexible docking software. eHiTS uses an exhaustive and systematic search algorithm that is designed to find the global minimum energy pose of ligands in proteins' binding pockets. The application uses SimBioSys' proprietary scoring function.[3] In 2008 the company ported its docking software to Sony's PlayStation 3 and other Cell Broadband Engine platforms to achieve higher screening speeds. That created huge interest especially with researchers using PlayStation 3 cluster technology.
- LASSO [4] - A similarity based virtual screening tool that uses elements of eHiTS scoring function to identify bioactive molecules in large libraries of compounds.
- ARChem [5] - A retrosynthetic analysis tool that searches for possible synthetic routes from commercially available starting materials to target molecules.
- CheVi - SimBioSys' 3D molecular visualization software.
Partnerships
SimBioSys maintains marketing partnership with KeyModule. It distributes the UK based company's lead design tool, SPROUT, as well as other products.
See also
- Molecular docking
- Scoring functions
- Virtual screening
- Drug design
- Retrosynthetic analysis
- Cell microprocessor
References
- Results of Merck's comparative enrichment study for molecular docking software
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External links
- SimBioSys official site
- SimBioSys-Blog official blog site
- ARChem Route Designer presentation presentation on ARChem by Antony Williams
- Free Virtual Screening Service on ChemSpider; LASSO virtual screening was integrated with ChemSpider compounds allowing free screening against 40 different targets (or protein families) that are part of the DUD virtual screening dataset.
