ASKCOS: Open-Source, Data-Driven Synthesis Planning

ConspectusThe advancement of machine learning and the availability of large-scale reaction datasets have accelerated the development of data-driven models for computer-aided synthesis planning (CASP) in the past decade. In this Account, we describe the range of data-driven methods and models that have been incorporated into the newest version of ASKCOS, an open-source software suite for synthesis planning that we have been developing since 2016. This ongoing effort has been driven by the importance of bridging the gap between research and development, making research advances available through a freely available practical tool. ASKCOS integrates modules for retrosynthetic planning, modules for complementary…

• NI
  National Institutes of Health

  Award: 1U18TR004149
• DA
  Defense Advanced Research Projects Agency

  Award: W911NF-16-2-0023
• NS
  Natural Sciences and Engineering Research Council of Canada

  Award: 577866-2023