This Perspective provides a contextual explanation of the current state-of-the-art alchemical
free energy methods and their role in drug discovery as well as highlights select emerging …

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

We report QDπ-v1. 0 for modeling the internal energy of drug molecules containing H, C, N,
and O atoms. The QDπ model is in the form of a quantum mechanical/machine learning …

We present software infrastructure for the design and testing of new quantum
mechanical/molecular mechanical and machine-learning potential (QM/MM− ΔMLP) force …

Modern semiempirical electronic structure methods have considerable promise in drug
discovery as universal “force fields” that can reliably model biological and drug-like …

Pyrazoles are known as versatile scaffolds in organic synthesis and medicinal chemistry,
often used as starting materials for the preparation of more complex heterocyclic systems …

Understanding the governing principles behind organisms' metabolism and growth
underpins their effective deployment as bioproduction chassis. A central objective of …

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 …

Accurately determining the acid dissociation constants (K a or their logarithmic form, p K a)
of small molecules and large biomolecules has proven to be pivotal for the study different …

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 …