| ChemPass |
ChemPass |
rule-based AI for forward
reaction-based design |
https://chempassltd.com/ |
| |
| DeepMatter |
ICSynth |
ML-based method to generate
chemistry rules |
https://www.deepmatter.io/products/icsynth/ |
| |
| Sigma-Aldrich/Merck KGaA |
SYNTHIA (previously known
as Chematica) |
algorithms
using a database
of manually generated rules |
https://www.sigmaaldrich.com/US/en/services/software-and-digital-platforms/synthia-retrosynthesis-software?gclid=EAIaIQobChMI94G7_Zqn8gIVE73ICh1yrQjqEAAYASAAEgJZxfD_BwE |
| |
| IBM |
IBM RXN |
natural
language-based model
on reaction data sets |
https://www.research.ibm.com/blog/rxn-cleaning-chemical-datasets |
| |
| CAS |
ChemPlanner (previously
known as ARChem) |
method-based
or rule-based
as well as ML algorithms |
https://www.cas.org/solutions/cas-scifinder-discovery-platform/cas-scifinder/retrosynthesis-planning |
| |
| Elsevier |
Reaxys |
algorithms using a database
of manually generated rules |
https://www.elsevier.com/solutions/reaxys |
| |
| AstraZeneca |
AiZynthFinder |
open-source MonteCarlo tree-based
search using ANN |
https://github.com/MolecularAI/aizynthfinder |
| |
| Eli Lilly Co. |
LillyMol |
ML-based method using model
trained on reaction transformations |
https://github.com/EliLillyCo/LillyMol |
| |
| MIT Consortia |
ASKCOS |
a multifaceted AI/ML-based
retrosynthetic analysis tool developed at the Massachusetts Institute
of Technology |
https://askcos.mit.edu/help/modules |
| |
| Iktos |
Spaya.ai |
AI-fueled
tool to discover
and prioritize synthetic routes |
https://iktos.ai/spaya/ |
| |
| University of Notre Dame |
C-CAS |
provides synthetic chemistry
prediction using quantitative, data-driven approaches |
https://ccas.nd.edu/research/#thrust-3 |
