© 2016 American Chemical Society.We report a new method to assess protective groups (PGs) reactivity as a function of reaction conditions (catalyst, solvent) using raw reaction data. It is based on an intuitive similarity ...

The “creativity” of Artificial Intelligence (AI) in terms of generating de novo molecular structures opened a novel paradigm in compound design, weaknesses (stability & feasibility issues of such structures) notwithstanding. ...

© 2019 Elsevier B.V. In this work we report extensive DFT study of sydnone-alkyne cyclization which included investigation of the reaction mechanism, analysis of different factors affecting sydnone and alkyne reactivity ...