Computer-aided drug discovery/design methods have played a major role in the
development of therapeutically important small molecules for over three decades. These …

Drug metabolism can produce metabolites with physicochemical and pharmacological
properties that differ substantially from those of the parent drug, and consequently has …

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 …

Identification of metabolic biotransformations can significantly affect the drug discovery
process. Since bioavailability, activity, toxicity, distribution, and final elimination all depend …

SMARTCyp is an in silico method that predicts the sites of cytochrome P450-mediated
metabolism of druglike molecules. The method is foremost a reactivity model, and as such, it …

Cytochromes P450 (CYPs) constitute the most important family of biotransformation
enzymes involved in drug metabolism, playing an important role in the disposition of drugs …

Drug discovery and development is a high-risk enterprise that requires significant
investments in capital, time and scientific expertise. The studies of xenobiotic metabolism …

In this study, hypotensive peptides derived from mature flaxseed protein sequences were
predicted in silico using BIOPEP-UWM with nine proteases, three each from digestive, plant …

The adverse effects to humans and environment of only few chemicals are well known.
Absorption, distribution, metabolism, and excretion (ADME) are the steps of pharmaco …

Molecular docking, as one of the widely used virtual screening methods, aims to predict the
binding-conformations of small molecule ligands to the appropriate target binding site …