Surf Wiki
Save to docs
technology/databases

From Surf Wiki (app.surf) — the open knowledge base

Chematica

Chemical synthesis software

Summary

Chemical synthesis software

FieldValue
nameChematica
captionsoftware info GNU/Linux frontend
developerElizabeth Wylie, Matthew Wampler-Doty, Ling Su, Andrea Cadeddu, Aaron Oppenheimer, Patrick Fuller, Malous Kossarian, Chris Gothard, Nosheen Gothard, Kamel Meguellati, Mikolaj Kowalik, Kyle Bishop, Bartosz Grzybowski
releasedN/A
platformCross-platform
languageEnglish
programming languagePython, Java, C++, CoffeeScript
genreComputer algebra, numerical computations, Information visualization, statistics, user interface creation
licenseProprietary

Chematica is a software that uses algorithms and a collective database to predict synthesis pathways for molecules. The software development, led by Bartosz A. Grzybowski, was publicized in August 2012. In 2017, the software and database were wholly purchased by Merck KGaA, Darmstadt, Germany. Since the acquisition, the software has been made commercially available as Synthia.

Features

The software was designed to combine long synthesis paths into shorter and more economical paths. The software complements other attempts such as manual searching or semi-automated search tools.

A molecule can be specified in multiple ways, including searching by Beilstein Registry Number, CAS registry number, chemical name, SMILES structure, or by drawing the molecule diagram itself. It supports optimization of reactions by cost. The program also supports 3D modeling of individual molecules, as well as labeling of functional groups.

The program also notes regulated and unregulated compounds, and uses specialized algorithms that avoid these. It also gives the classification and reasons for regulation.

References

References

  1. [https://www.chemistryworld.com/news/merck-kgaa-to-buy-chematica/3007276.article Merck KGaA to buy Chematica], by Andy Extance, at ChemistryWorld; published May 12, 2017; retrieved January 1, 2019
  2. (March 2018). "Efficient Syntheses of Diverse, Medicinally Relevant Targets Planned by Computer and Executed in the Laboratory". Chem.
  3. [https://www.synthiaonline.com/ SYNTHIA® Retrosynthesis Software]
  4. Fellman, Megan. "Northwestern Scientists Create Chemical Brain". Northwestern University Press.
  5. Grzybowski, Bartosz A.. (August 2012). "Parallel Optimization of Synthetic Pathways within the Network of Organic Chemistry". Angew. Chem. Int. Ed..
  6. (May 2012). ["Chematica Demonstration"](https://www.youtube.com/watch?v=h7m8JCiGPFU}} {{Retrieved).
Wikipedia Source

This article was imported from Wikipedia and is available under the Creative Commons Attribution-ShareAlike 4.0 License. Content has been adapted to SurfDoc format. Original contributors can be found on the article history page.

chemical-databases
Want to explore this topic further?

Ask Mako anything about Chematica — get instant answers, deeper analysis, and related topics.

Research with Mako

Free with your Surf account

Content sourced from Wikipedia, available under CC BY-SA 4.0.

This content may have been generated or modified by AI. CloudSurf Software LLC is not responsible for the accuracy, completeness, or reliability of AI-generated content. Always verify important information from primary sources.

Report