We propose and discuss an efficient scheme for the in silico sampling for parts of the
molecular chemical space by semiempirical tight-binding methods combined with a meta …

Highlights•Tautomers significantly influence solid state properties of drugs and drug
delivery.•Many drugs exhibit tautomerism, the tautomers are important in drug action …

Modifiers are commonly used in natural, biological, and synthetic crystallization to tailor the
growth of diverse materials. Here, we identify tautomers as a new class of modifiers where …

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 …

Favipiravir is an important selective antiviral against RNA-based viruses, and currently, it is
being repurposed as a potential drug for the treatment of COVID-19. This type of chemical …

Today more and more data are freely available. Based on these big datasets deep neural
networks (DNNs) rapidly gain relevance in computational chemistry. Here, we explore the …

There is no experimental information about the tautomerism of Favipiravir (T-705).
Therefore, its tautomeric state was predicted by using density functional theory in gas phase …

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 …

We have collected 86 different transforms of tautomeric interconversions. Out of those, 54
are for prototropic (non-ring–chain) tautomerism, 21 for ring–chain tautomerism, and 11 for …

There has been decades of research on determining and predicting acid dissociation
constants (p K a) and the tautomer ratios both experimentally and theoretically. However, the …