Modern drug discovery is primarily based on the search and subsequent testing of drug
candidates acting on a preselected therapeutic target. Progress in genomics, protein structure, …

Introduction PaDEL‐Descriptor is a software for calculating molecular descriptors and
fingerprints. The software currently calculates 797 descriptors (663 1D, 2D descriptors, and 134 …

Objectives To assess the relationship between various social isolation indicators and loneliness,
and to examine the differential associations that social isolation indicators, loneliness …

Thymoquinone (TQ), an active ingredient of Nigella sativa, has been reported to exhibit anti-oxidant,
anti-inflammatory and anti-tumor activities through mechanism(s) that is not fully …

A case study of toxicity of (benzo)triazoles ((B)TAZs) to the algae Pseudokirchneriella subcapitata
is used to discuss some problems and solutions in QSAR modeling, particularly in the …

An adverse drug reaction (ADR) often results from interaction of a drug or its metabolites
with specific protein targets important in normal cellular function. Knowledge about these …

Computational methods for predicting compounds of specific pharmacodynamic and
ADMET (absorption, distribution, metabolism, excretion and toxicity) property are useful for …

The ability or inability of a drug to penetrate into the brain is a key consideration in drug
design. Drugs for treating central nervous system (CNS) disorders need to be able to penetrate …

Statistical-learning methods have been developed for facilitating the prediction of pharmacokinetic
and toxicological properties of chemical agents. These methods employ a variety of …

Gastric cancer (GC) is a lethal malignancy and the second most common cause of cancer-related
deaths. Although treatment options such as chemotherapy, radiotherapy, and surgery …