Journal of chemical information and modeling
31025861
Traditionally, chemists have relied on years of training and accumulated experience in order to discover new molecules. But the space of possible molecules is so vast that only a limited exploration with the traditional methods can be ever possible. ...
There is growing interest in estimating quantum observables while circumventing expensive computational overhead for facile in silico materials screening. Machine learning (ML) methods are implemented to perform such calculations in shorter times. He...
For medicines, the apparent membrane permeability coefficients (P) across human colorectal carcinoma cell line (Caco-2) monolayers under a pH gradient generally correlate with the fraction absorbed after oral intake. Furthermore, the in vitro P value...
Chemical compound space (CCS), the set of all theoretically conceivable combinations of chemical elements and (meta-)stable geometries that make up matter, is colossal. The first-principles based virtual sampling of this space, for example, in search...
Fine particulate matter (PM) chemical composition has strong and diverse impacts on the planetary environment, climate, and health. These effects are still not well understood due to limited surface observations and uncertainties in chemical model si...