Chemistry is the science of change. But why do chemical reactions take place? Why do chemicals react with each other? The answer is in thermodynamics and kinetics.In a document type is Article, the author is Tang, Bowen and a compound is mentioned, SDS of cas: 272-16-2, Benzo[d]isothiazole, introducing its new discovery. SDS of cas: 272-16-2
A self-attention based message passing neural network for predicting molecular lipophilicity and aqueous solubility
Efficient and accurate prediction of molecular properties, such as lipophilicity and solubility, is highly desirable for rational compound design in chemical and pharmaceutical industries. To this end, we build and apply a graph-neural-network framework called self-attention-based message-passing neural network (SAMPN) to study the relationship between chemical properties and structures in an interpretable way. The main advantages of SAMPN are that it directly uses chemical graphs and breaks the black-box mold of many machine/deep learning methods. Specifically, its attention mechanism indicates the degree to which each atom of the molecule contributes to the property of interest, and these results are easily visualized. Further, SAMPN outperforms random forests and the deep learning framework MPN from Deepchem. In addition, another formulation of SAMPN (Multi-SAMPN) can simultaneously predict multiple chemical properties with higher accuracy and efficiency than other models that predict one specific chemical property. Moreover, SAMPN can generate chemically visible and interpretable results, which can help researchers discover new pharmaceuticals and materials. The source code of the SAMPN prediction pipeline is freely available at Github (https://github.com/tbwxmu/SAMPN).
Because enzymes can increase reaction rates by enormous factors and tend to be very specific, SDS of cas: 272-16-2, typically producing only a single product in quantitative yield, they are the focus of active research.you can also check out more blogs about 272-16-2
Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com