Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides
opportunities for the discovery and development of innovative drugs. Various machine …

In recent decades, in silico absorption, distribution, metabolism, excretion (ADME), and
toxicity (T) modelling as a tool for rational drug design has received considerable attention …

The acid dissociation constant (pKa) is among the most frequently used physicochemical
parameters, and its determination is of interest to a wide range of research fields. We …

All properties of organic moleculessphysical, chemical, biological, and
technologicalsdepend on their chemical structure and vary with it in a systematic way. The …

We review the literature on the use of computational methods to study the reactions between
carbon dioxide and aqueous organic amines used to capture CO2 prior to storage, reuse, or …

The ability of N-heterocyclic carbenes (NHCs) to participate in π-back-bonding interactions
was evaluated in a range of transition metal complexes. Rh chloride complexes containing a …

An empirical conversion method (ECM) that transforms p K a values of arbitrary organic
compounds from one solvent to the other is introduced. We demonstrate the method's …

We report the synthesis and spectroscopic characteristics of two different sets of carbon dots
(CDs) formed by hydrothermal reaction between citric acid and polyethylenimine (PEI) or 2 …

The direct method (HA (soln)⇌ A (soln)–+ H (soln)+) for calculating p K a of monoprotic acids
is as efficient as thermodynamic cycles. A selective adjustment of proton free energy in …

Specific inhibitors of human pancreatic α‐amylase (HPA) have potential as oral agents for
the control of blood glucose levels in the treatment of diabetes and obesity. In a search for …