Molecular Forecaster

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Molecular Forecaster
Founded 📆2010
Founders 👔Nicolas Moitessier,
Eric Therrien
Headquarters 🏙️Montréal, Québec
Area served 🗺️
Key people
Josh Pottel (President & CEO)
Products 📟 
  • Structure-based drug design
  • Metabolism prediction
  • Combinatorial Chemistry
  • Asymmetric Catalysis
Number of employees
📇 Address
📞 telephone

Molecular Forecaster Inc. is a Canadian software company developing tools for different elements of the drug discovery pipeline. More specifically, they use computational chemistry, biophysics, and artificial intelligence in their medicinal chemistry and organic chemistry software. They are headquartered at the NeoMED Institute in the Technoparc in Montréal, Québec as of October 2018.[1]

Company history[edit]

Molecular Forecaster was founded in 2010 as part of a commercialization package from McGill University to Nicolas Moitessier and colleague Eric Therrien. The company was further supported by ViroChem (before it was acquired by Vertex Pharmaceuticals) and by Aligo Innovation.[2] The incorporation followed the first Fessenden award for innovation to Prof. Moitessier for the development of the Forecaster suite.[3] Although there was interest in the McGill community,[4][5] the company remained somewhat virtual until October 2018 when it opened an office at the NeoMED institute (since merged with CDRD to form adMare Bioinnovations).[6]. Molecular Forecaster has the exclusive right to distribute the software developed by Prof. Moitessier at McGill.


Molecular Forecaster specializes in algorithm design[7] and supports its back-end code with a workflow-like graphical user interface and Jmol. Standard routines are provided by default, whereas users can create their own custom workflows using the interface. Alternatively, the software execution is possible from the command-line. The main applications are:

  • Fitted for structure-based drug design (docking)[8][9][10][11]
  • Impacts for site of metabolism prediction and inhibition/induction of cytochrome P450s[12][13]
  • React2D for combinatorial chemistry[14]
  • Ace for asymmetric catalysis simulation[15]

These programs are supported by integrated setup/preparation tools to perform routine actions like converting molecules from 2D to 3D, protonating amino acids, and rebuilding broken side-chain residues.[16]
The software is available for Linux, MacOSX, and Windows.


Molecular Forecaster provides contract research services to small biotechnology and larger pharmaceutical companies. They report having previously worked with IRCM on their website.


In 2019, Molecular Forecaster announced a partnership with ChemSpace to accelerate drug discovery.[17]

Awards and recognition[edit]

Molecular Forecaster was nominated in 2019 for an Alpha award from the Saint Laurent Chamber of Commerce for excellence in research and development.[18]

See also[edit]

Other institutions developing software for computational chemistry:

  • Accelrys
  • CambridgeSoft
  • ChemAxon
  • Chemical Computing Group
  • Cresset Biomolecular Discovery
  • Dotmatics
  • OpenEye Scientific Software
  • Optibrium
  • Schrödinger


  1. "Newsletter – November 2018". Technoparc Montréal. November 15, 2018. Retrieved 5 June 2019.
  2. "ACHIEVEMENTS". Aligo Innovation. Retrieved 5 June 2019.
  3. "SeRIOus about Innovation" (PDF). McGill. Retrieved 5 June 2019.
  4. Brennan, Jake; Buch, Danielle; Harris, Thierry; Mullins, Andrew; Forsythe, Matt (September 4, 2009). "From Eureka to Your World". McGill Reporter. Retrieved 5 June 2019.
  5. Yates, Dana (March 26, 2013). "Turning research into INNOV4TION". McGill Reporter. Retrieved 5 June 2019.
  6. "CDRD & NEOMED Institute Announce Merger to Create a New Pan-Canadian Enterprise 'adMare BioInnovations'". T-Net. June 3, 2019. Retrieved 5 June 2019.
  7. Moitessier, Nicolas; Pottel, Joshua; Therrien, Eric; Englebienne, Pablo; Liu, Zhaomin; Tomberg, Anna; Corbeil, Christopher R. (16 August 2016). "Medicinal Chemistry Projects Requiring Imaginative Structure-Based Drug Design Methods". Accounts of Chemical Research. 49 (9): 1646–1657. doi:10.1021/acs.accounts.6b00185. PMID 27529781.
  8. Pottel, Joshua; Therrien, Eric; Gleason, James L.; Moitessier, Nicolas (27 January 2014). "Docking Ligands into Flexible and Solvated Macromolecules. 6. Development and Application to the Docking of HDACs and other Zinc Metalloenzymes Inhibitors". Journal of Chemical Information and Modeling. 54 (1): 254–265. doi:10.1021/ci400550m. ISSN 1549-9596. PMID 24364808.
  9. Therrien, Eric; Weill, Nathanael; Tomberg, Anna; Corbeil, Christopher R.; Lee, Devin; Moitessier, Nicolas (24 November 2014). "Docking Ligands into Flexible and Solvated Macromolecules. 7. Impact of Protein Flexibility and Water Molecules on Docking-Based Virtual Screening Accuracy". Journal of Chemical Information and Modeling. 54 (11): 3198–3210. doi:10.1021/ci500299h. ISSN 1549-9596. PMID 25280064.
  10. De Cesco, Stephane; Kurian, Jerry; Dufresne, Caroline; Mittermaier, Anthony K.; Moitessier, Nicolas (29 September 2017). "Covalent inhibitors design and discovery". European Journal of Medicinal Chemistry. 138: 96–114. doi:10.1016/j.ejmech.2017.06.019. ISSN 0223-5234. PMID 28651155.
  11. Luo, Jiaying; Wei, Wanlei; Waldispühl, Jérôme; Moitessier, Nicolas (15 April 2019). "Challenges and current status of computational methods for docking small molecules to nucleic acids". European Journal of Medicinal Chemistry. 168: 414–425. doi:10.1016/j.ejmech.2019.02.046. ISSN 0223-5234. PMID 30831409.
  12. Campagna-Slater, Valérie; Pottel, Joshua; Therrien, Eric; Cantin, Louis-David; Moitessier, Nicolas (24 September 2012). "Development of a Computational Tool to Rival Experts in the Prediction of Sites of Metabolism of Xenobiotics by P450s". Journal of Chemical Information and Modeling. 52 (9): 2471–2483. doi:10.1021/ci3003073. ISSN 1549-9596. PMID 22916680.
  13. Tomberg, Anna; Pottel, Joshua; Liu, Zhaomin; Labute, Paul; Moitessier, Nicolas (2015). "Understanding P450-mediated Bio-transformations into Epoxide and Phenolic Metabolites". Angewandte Chemie International Edition. 54 (46): 13743–13747. doi:10.1002/anie.201506131. ISSN 1521-3773. PMID 26418278.
  14. Pottel, Joshua; Moitessier, Nicolas (27 March 2017). "Customizable Generation of Synthetically Accessible, Local Chemical Subspaces". Journal of Chemical Information and Modeling. 57 (3): 454–467. doi:10.1021/acs.jcim.6b00648. ISSN 1549-9596. PMID 28234470.
  15. Weill, Nathanael; Corbeil, Christopher R.; Schutter, Joris W. De; Moitessier, Nicolas (2011). "Toward a computational tool predicting the stereochemical outcome of asymmetric reactions: Development of the molecular mechanics-based program ACE and application to asymmetric epoxidation reactions". Journal of Computational Chemistry. 32 (13): 2878–2889. doi:10.1002/jcc.21869. ISSN 1096-987X. PMID 21735450.
  16. Therrien, Eric; Englebienne, Pablo; Arrowsmith, Andrew G.; Mendoza-Sanchez, Rodrigo; Corbeil, Christopher R.; Weill, Nathanael; Campagna-Slater, Valérie; Moitessier, Nicolas (23 January 2012). "Integrating Medicinal Chemistry, Organic/Combinatorial Chemistry, and Computational Chemistry for the Discovery of Selective Estrogen Receptor Modulators with Forecaster, a Novel Platform for Drug Discovery". Journal of Chemical Information and Modeling. 52 (1): 210–224. doi:10.1021/ci2004779. ISSN 1549-9596. PMID 22133077.
  17. "Chemspace and Molecular Forecaster Announce Partnership". April 23, 2019. Retrieved 5 June 2019.
  18. "FINALISTES ALPHA 2019 FINALISTS" (PDF). Gala Alpha 2019. Retrieved 5 June 2019.

External links[edit]

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