Physical chemistry chemical physics : PCCP
Oct 16, 2020
Deep learning based methods have been widely applied to predict various kinds of molecular properties in the pharmaceutical industry with increasingly more success. In this study, we propose two novel models for aqueous solubility predictions, based ...
Physical chemistry chemical physics : PCCP
Jun 1, 2020
Chemical representations derived from deep learning are emerging as a powerful tool in areas such as drug discovery and materials innovation. Currently, this methodology has three major limitations - the cost of representation generation, risk of inh...
Physical chemistry chemical physics : PCCP
Dec 1, 2014
Investigating the properties of protons in water is essential for understanding many chemical processes in aqueous solution. While important insights can in principle be gained by accurate and well-established methods like ab initio molecular dynamic...
Physical chemistry chemical physics : PCCP
Jan 28, 2021
Development of new memristive hardware is a technological requirement towards widespread neuromorphic computing. Molecular spintronics seems to be a fertile field for the design and preparation of this hardware. Within molecular spintronics, recent r...
Physical chemistry chemical physics : PCCP
Jan 21, 2021
Uncompetitive antagonists of the N-methyl d-aspartate receptor (NMDAR) have demonstrated therapeutic benefit in the treatment of neurological diseases such as Parkinson's and Alzheimer's, but some also cause dissociative effects that have led to the ...
Physical chemistry chemical physics : PCCP
Feb 27, 2019
We establish a comprehensive quantitative structure-activity relationship (QSAR) model termed AlphaQ through the machine learning algorithm to associate the fully quantum mechanical molecular descriptors with various biochemical and pharmacological p...
Physical chemistry chemical physics : PCCP
Mar 14, 2016
A series of models based on artificial neural networks (ANNs) have been designed to estimate the thermophysical properties of different amino acid-based ionic liquids (AAILs). Three different databases of AAILs were modeled using these algorithms wit...