A plethora of databases exist online that can assist in in silico chemical or drug safety
assessment. However, a systematic review and grouping of databases, based on purpose …

The binding affinities (IC50) reported for diverse structural and chemical classes of human β-
secretase 1 (BACE-1) inhibitors in literature were modeled using multiple in silico ligand …

Understanding and minimizing oxidative metabolism of aromatic compounds is a key hurdle
in lead optimization. Metabolic processes not only clear compounds from the body, but they …

Hetero-bifunctional PROteolysis TArgeting Chimeras (PROTACs) represent a new emerging
class of small molecules designed to induce polyubiquitylation and proteasomal-dependent …

The vast majority of approved drugs are metabolized by the five major cytochrome P450
(CYP) isozymes, 1A2, 2C9, 2C19, 2D6 and 3A4. Inhibition of CYP isozymes can cause drug …

Historically, identifying carcinogens has relied primarily on tumor studies in rodents, which
require enormous resources in both money and time. In silico models have been developed …

Biodiversity and Biomedicine: Our Future provides a new outlook on Earth's animal, plant,
and fungi species as vital sources for human health treatments. While there are over 10 …

The assessment of human health hazards posed by chemicals traditionally relies on toxicity
studies in experimental animals. However, most chemicals currently in commerce do not …

Over the past quarter of a century, there has been rapid development in structural biology,
which now can provide solid evidence for understanding the functions of proteins …

Most pharmaceutical substances interact with several or even many molecular targets in the
organism, determining the complex profiles of their biological activity. Moreover, due to …