TABLE 2.
Examples of software tools and resources used in the Make phase of the DMTA cycle.
| Name | Description | References/Examples |
|---|---|---|
| ASKCOS | Machine-learning based; single- and multistep retrosynthesis; condition recommendation; forward reaction outcome and evaluation | Struble et al. (2019) |
| Synthia™ (Chematica) | Manual and computer-aided retrosynthesis; User-defined rules and filters; direct link and metadata to commercially available and known building blocks | Grzybowski et al. (2018); Klucznik et al. (2018) |
| IBM-RXN | Molecular Transformer-based models for retrosynthesis, and forward reaction prediction | Schwaller et al. (2021) |
| ICSYNTH | Retrosynthesis analysis; machine-learned chemical rules; not limited to organic reactions | Bøgevig et al. (2015) |
| Spaya | Machine learning-based tool for full retrosynthetic analysis | Iktos, (2023b) |
| Reaxys | Predictive retrosynthesis with deep neural networks train on Reaxys data | Elsevier, (2023) |
| ChemFinder™ Ultra | Database management and structure search; retrieval of chemical and biological data (documents, structures, reactions, properties, etc.); property calculation | Aldrich, (2023) |
| CAS SciFindern | Search engine; retrieval of chemical data (structures, reactions, properties, etc.); linked to the CAS Content Collection™ | CAS, (2023) |
| ReactionSage™ | AI-based reaction pathway prediction; retrosynthesis, and forward reaction prediction | KEBOTIX, (2023) |