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Perturbation-Theory and Machine Learning (PTML). Model for High-Throughput Screening of Parham Reactions: Experimental and Theoretical Studies
(American Chemical Society, 2018-06-13)
Machine Learning (ML) algorithms are gaining importance in the processing of chemical information and modelling of chemical reactivity problems. In this work, we have developed a PTML model combining Perturbation-Theory ...
Chiral Bronsted Acid-Catalyzed Enantioselective alpha-Amidoalkylation Reactions: A Joint Experimental and Predictive Study,
(Wiley VCH, 2016-12)
Enamides with a free NH group have been evaluated as nucleophiles in chiral Bronsted acid-catalyzed enantioselective alpha-amidoalkylation reactions of bicyclic hydroxylactams for the generation of quaternary stereocenters. ...
Perturbation Theory Model of Reactivity and Enantioselectivity of Palladium-catalyzed Heck-Heck cascade reactions
(Royal Society of Chemistry, 2016-04-13)
Enantioselective intramolecular Heck-Heck cascade reactions have emerged as an excellent tool for the construction of polycyclic frameworks, such as Lycorane alkaloids, Xestoquinone and analogues. However, it is particularly ...
MCDCalc: Markov Chain Molecular Descriptors Calculator for Medicinal Chemistry
(Bentham Science, 2020)
Cheminformatics models are able to predict different outputs (activity, property, chemical reactivity) in single molecules or complex molecular systems (catalyzed organic synthesis, metabolic reactions, nanoparticles, ...