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 publicized in August 2012. In 2017, the software and database were wholly purchased by Merck KGaA | MRK.[1][2] Since the acquisition, the software has been made commercially available as Synthia.[3]

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

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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