Drug discovery and repositioning are important processes for the pharmaceutical industry.
These processes demand a high investment in resources and are time-consuming. Several …

The interest in the application of machine learning techniques (MLT) as drug design tools is
growing in the last decades. The reason for this is related to the fact that the drug design is …

With the accumulation of chemical and biological experimental data and the continuous
development of mathematical statistical algorithms, quantitative structure–activity …

As a research hotspot in food science and nutrition, antioxidant peptides can function by
scavenging free radicals, inhibiting peroxides, and chelating metal ions. Therefore, how to …

Analysis of the literature involving computational modeling of diseases and drug design with
the aid of experimental spectroscopic techniques reveals that this specific combination of …

The discovery and development of a new drug are time-consuming, difficult and expensive.
This complex process has evolved from classical methods into an integration of modern …

The autosomal dominant form of retinitis pigmentosa (adRP) is a blindness-causing
conformational disease largely linked to mutations of rhodopsin. Molecular simulations …

Understanding enzyme mechanisms is essential for unraveling the complex molecular
machinery of life. In this review, we survey the field of computational enzymology …

Any aspect of cell activity is regulated by extracellular signals that are recognized, decoded,
and transduced inside the cell via different classes of plasma membrane receptors. 1À3 G …

Highlights•Docking programs depends on quality of the search algorithm and the scoring
functions•There are problems and limitations of docking scoring methods•Many factors are …