Molecules that can tautomerize are a challenge to scientists because one must consider the
possible tautomers in most tasks involving chemical structures: for example, searching …

Generating the appropriate protonation states of drug-like molecules in solution is important
for success in both ligand-and structure-based virtual screening. Screening collections of …

Tautomers are often disregarded in computer‐aided molecular modeling applications. Little
is known about the different tautomeric states of a molecule and they are rarely registered in …

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

Tautomers are structural isomers that interconvert from one form to another. The most
common, and best-known, type of tautomerism occurs due to proton migration. Other forms …

The combination of ab initio quantum mechanical calculations together with the free energy
perturbation method implemented in molecular dynamics simulations gives a good …

Overview of the perspectives devoted to tautomerism in molecular design | Journal of
Computer-Aided Molecular Design Skip to main content SpringerLink Account Menu Find a …

Solutions of organic molecules containing one or more heterocycles with conjugated bonds
may exist as a mixture of tautomers, but typically only a few of them are significantly …

The computation of tautomer ratios of druglike molecules is enormously important in
computer-aided drug discovery, as over a quarter of all approved drugs can populate …

Fast and proper treatment of the tautomeric states for drug-like molecules is critical in
computer-aided drug discovery since the major tautomer of a molecule determines its …