Grols, Jan Roland published the artcileMechanochemical co-crystallization: Insights and predictions, Application In Synthesis of 1453-82-3, the publication is Computers & Chemical Engineering (2021), 107416, database is CAplus.
Mechanochem. integrates mech. and chem. phenomena to spawn new modes of reactivity, faster reaction kinetics and the discovery of novel materials, in a solvent-free and environmental manner. This simple, yet efficient technique has become a well-established screening technique to discover pharmaceutical co-crystals – components that incorporate a secondary crystalline structure into the lattice of an active pharmaceutical ingredient (API) to improve its physicochem. properties. Today, predicting the reactivity of solid-state materials under mechanochem. conditions remains a major challenge. Here, we explore various machine learning algorithms and identified XGBoost ideal to accurately predict mechanochem. co-crystallization The model was trained using 1000 co-crystallization events and 2083 chem. descriptors, revealing fundamental insights about mechanochem. The model was implemented to screen secondary crystalline structures against a model API, yielding three new mechanochem.-formed co-crystals. This predictive model will accelerate the discovery of novel pharmaceuticals while its insights aid at developing a more sustainable chem. industry.
Computers & Chemical Engineering published new progress about 1453-82-3. 1453-82-3 belongs to amides-buliding-blocks, auxiliary class Pyridine,Amine,Amide, name is Isonicotinamide, and the molecular formula is C6H6N2O, Application In Synthesis of 1453-82-3.
Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics