Background Integration of medicinal chemistry data from numerous public resources is an
increasingly important part of academic drug discovery and translational research because it …

Over the past decades, virtual screening has proved itself to be a valuable asset to identify
new bioactive compounds. The vast majority of commonly used techniques can be …

We report a database of tautomeric structures that contains 2819 tautomeric tuples extracted
from 171 publications. Each tautomeric entry has been annotated with experimental …

Prediction of tautomers plays an essential role in computer-aided drug discovery. However,
it remains a challenging task nowadays to accurately predict the canonical tautomeric form …

New compounds of high pharmacological interest: 5-dimethylaminomethylidene-4-
phenylamino-1, 3-thiazol-2 (5H)-one and 5-methoxycarbonylmethylidene-4-phenylamino-1 …

We report the first direct QSPR modeling of equilibrium constants of tautomeric
transformations (logK T) in different solvents and at different temperatures, which do not …

The majority of drug-like molecules contain at least one ionizable group, and many common
drug scaffolds are subject to tautomeric equilibria. Thus, these compounds are found in a …

Biomineralization is an important strategy for constructing mineral materials with excellent
structure and properties. Organic biominerals exquisitely manipulate light, whereas …

In this article, we have reported the most recent results of our systematic studies of phenyl-
ring substituent effect on proton tautomerism and stereoisomerism in 4-phenylamino-1, 3 …

The tautomeric properties of favipiravir were investigated experimentally for the first time by
using molecular spectroscopy (UV–Vis absorption, fluorescence and NMR), as well as DFT …