| DeepSA |
DL model predicting compound synthesis
ease, aiding
in molecule selection. Outperforms existing methods with AUROC 89.6%,
particularly effective for challenging molecules. |
Free |
http://deepsea.princeton.edu/ |
| Wang et al.74
|
| AIDDISON drug discovery software and Synthia
retrosynthesis
software |
Merck’s drug discovery software integrated
with Synthia
for retrosynthesis, utilizing generative AI, ML, and CADD. Identifies
compounds with essential properties from pharmaceutical R&D data,
suggesting optimal synthesis methods. |
Commercial |
https://www.merckgroup.com/en/research/science-space/envisioning-tomorrow/future-of-scientific-work/aiddison.html |
| Molecule.one |
Utilizes DL
and high-throughput to predict organic chemistry
synthesis paths, facilitating early drug discovery. Critical for streamlining
chemical unpredictability and accelerating drug development. |
Commercial |
https://www.molecule.one |
| RetroGNN |
Innovative method for assessing synthesizability, training
a graph neural network (GNN) to enhance molecule-discovery pipelines.
Produces synthesizable molecules with superior scores on QSAR-based
benchmarks. |
Supporting Information is available free
of cost. |
Liu et al.75
|
| ChemistGA |
Novel approach merging genetic
algorithms with DL techniques,
improving synthesis accessibility and success rates. Demonstrates
superior performance, advancing generative models for drug discovery. |
Supporting Information is available free of cost. |
Wang et al.76
|
| Pending.ai |
Learns chemistry from a vast database, enabling
high-throughput
chemistry and novel molecule generation using neural networks. |
Commercial |
https://pending.ai/ |
| Chemify |
Digitizes chemistry,
generating chemical code solutions for
drug discovery, synthesis, and materials research. |
Commercial |
https://www.chemify.io/ |
| Chemical.ai |
Provides ChemFamily
products to enhance chemical synthesis
efficiency, based on a unique retrosynthesis algorithm. |
Commercial |
https://www.chemical.ai/ |
| Iktos |
Offers AI tools for
chemical research, including synthesis
planning program Spaya and high throughput synthetic accessibility
scoring tool Spaya API. |
Commercial |
https://iktos.ai/ |
| IBM’s RoboRXN |
Innovative project combining
AI, Automation, and Cloud to revolutionize
industrial chemistry. Automates synthesis procedures, integrates with
automation hardware, and offers cloud access for global collaboration. |
Commercial |
https://rxn.res.ibm.com/ |
