Highlights•Drug discovery has been advanced to a big data era with a large amount of
public data sources available.•Ten V features (volume, velocity, variety, veracity, validity …

This paper is an overview of the most significant and impactful interpretation approaches of
quantitative structure–activity relationship (QSAR) models, their development, and …

We developed a web application structured in a machine learning and molecular fingerprint
algorithm for the automatic calculation of the reaction rate constant of the oxidative …

The blood–brain barrier (BBB) as a part of absorption protects the central nervous system by
separating the brain tissue from the bloodstream. In recent years, BBB permeability has …

In the present work, 27 triterpene derivatives have been subjected to 3D-QSAR, ADME-Tox,
and molecular docking for their insecticidal activity. The selected derivatives are previously …

Antimicrobial resistance (AMR) has become more of a concern in recent decades,
particularly in infections associated with global public health threats. The development of …

Quantitative structure–activity relationship (QSAR) models have long been used for making
predictions and data gap filling in diverse fields including medicinal chemistry, predictive …

The blood–brain barrier (BBB) regulates the flow of 97.9% of the chemicals which reach the
central nervous arrangement. To allow the manufacture of mind medicines for the handling …

Ionic liquids (ILs) are chemicals that have attracted the attention of scientists and engineers
because of their various applications in industry. It is important to predict the value of their …

Nowadays, the emergence of pesticides and its application in agriculture greatly improved
the crop quality and food production. However, the resulted ecological problem caused by …