Chematica

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 finally publicized in August, 2012.

Chematica
Developer(s)Elizabeth 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
Initial releaseN/A
Written inPython, Java, C++, CoffeeScript
PlatformCross-platform
Available inEnglish
TypeComputer algebra, numerical computations, Information visualization, statistics, user interface creation
LicenseProprietary

In 2017, the software and database were wholly purchased by Merck KGaA | MRK.[1][2] The software has been made available commercially since the acquisition as Synthia.[3]

Features

The software was designed to combine long synthesis paths into shorter and more economical paths.[4] The software complements other attempts such as manual searching or semi-automated search tools.[5]

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.[6] It supports optimization of reactions by cost. The program also supports 3D modeling of individual molecules, as well as labeling of functional groups.[6]

The program also notes regulated and unregulated compounds, and uses specialized algorithms that avoid these. It also gives the classification and reasons for regulation.[6]

References
  1. Merck KGaA to buy Chematica, by Andy Extance, at ChemistryWorld; published May 12, 2017; retrieved January 1, 2019
  2. Klucznik, Tomasz; Mikulak-Klucznik, Barbara; McCormack, Michael P.; Lima, Heather; Szymkuć, Sara; Bhowmick, Manishabrata; Molga, Karol; Zhou, Yubai; Rickershauser, Lindsey; Gajewska, Ewa P.; Toutchkine, Alexei (March 2018). "Efficient Syntheses of Diverse, Medicinally Relevant Targets Planned by Computer and Executed in the Laboratory". Chem. 4 (3): 522–532. doi:10.1016/j.chempr.2018.02.002. ISSN 2451-9294.
  3. Synthia
  4. Fellman, Megan. "Northwestern Scientists Create Chemical Brain". Northwestern University Press. Retrieved 25 August 2012.
  5. Grzybowski, Bartosz A.; Kyle J. M. Bishop; Mikołaj Kowalik; Chris M. Gothard; Aaron M. Drews; Nosheen A. Gothard; Alex Weckiewicz; Patrick E. Fuller (August 2012). "Parallel Optimization of Synthetic Pathways within the Network of Organic Chemistry". Angew. Chem. Int. Ed. 51 (32): 7928–7932. doi:10.1002/anie.201202209. PMID 22807100.
  6. Chematica Demonstration. May 2012. Retrieved 2013-04-09.
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