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 …

Proton activity at the electrified interface is central to the kinetics of proton-coupled electron
transfer (PCET) reactions for making chemicals and fuels. Here we employ a library of protic …

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 …

One of the most important physicochemical properties of a molecule is p K a. It is known that
two parameters imperative in ADME profiling, solubility, and lipophilicity are governed by p K …

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 …

A comprehensive review of quantitative structure-activity relationships (QSAR) allowing the
prediction of the fate of organic compounds in the environment from their molecular …

Free energies of hydration are of fundamental interest for modeling and understanding
conformational and phase equilibria of macromolecular solutes in aqueous phases. Of …