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View article: MATEO: InterMolecular α-Amidoalkylation Theoretical Enantioselectivity Optimization. Online Tool for Selection and Design of Chiral Catalysts and Products
MATEO: InterMolecular α-Amidoalkylation Theoretical Enantioselectivity Optimization. Online Tool for Selection and Design of Chiral Catalysts and Products Open
The enantioselective Brønsted acid-catalyzed α-amidoalkylation reaction is a useful procedure is for the production of new drugs and natural products. In this context, Chiral Phosphoric Acid (CPA) catalysts are versatile catalysts for this…
View article: Web Server and R Library for the Calculation of Markov Chains Molecular Descriptors
Web Server and R Library for the Calculation of Markov Chains Molecular Descriptors Open
Markov Chain Molecular Descriptors (MCDs) have been largely used to solve Cheminformatics problems. The software to perform the calculation is not always available for general users. In this work, we developed the first library in R for th…
View article: MCDCalc: Markov Chain Molecular Descriptors Calculator for Medicinal Chemistry
MCDCalc: Markov Chain Molecular Descriptors Calculator for Medicinal Chemistry Open
Aim: 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, etc.). Backgroun…