Multiclass metabolomic studies have become popular for revealing the differences in
multiple stages of complex diseases, various lifestyles, or the effects of specific treatments. In …

Early assessment of crystalline thermodynamic solubility continues to be elusive for drug
discovery and development despite its critical importance, especially for the ever-increasing …

Purpose Target-based strategy is a prevalent means of drug research and development
(R&D), since targets provide effector molecules of drug action and offer the foundation of …

Abstract The Jouyban-Acree model is the most common in the solubility prediction area. This
work focused on providing the various mathematical models derived from the Jouyban …

Designing solvent systems is key to achieving the facile synthesis and separation of desired
products from chemical processes, so many machine learning models have been developed …

Aqueous solubility is one of the most important physicochemical properties of drug
molecules and a major driving force for oral drug absorption. To date, the performance of in …

One of the key properties of a successful drug is a proper ADME profile (“Absorption–
Distribution–Metabolism–Elimination”). Thus, predicting potential problems with absorption …

We present a new chemical representation (the CCS fingerprint) and data set (ccs-98) for
carbon capture solvents. We then assess the chemical space, data availability and utility of …

Aqueous solubility (AS) is a key physiochemical property that plays a crucial role in drug
discovery and material design. We report a novel unified approach to predict and infer …

In response to the demand for scientific training of sports athletes, the author combined data
mining technology to study an improved sports training mode decision support evaluation …