Traditional drug design requires a great amount of research time and developmental
expense. Booming computational approaches, including computational biology, computer …

Computational techniques have been applied in the drug discovery pipeline since the
1980s. Given the low computational resources of the time, the first molecular modeling …

Most steps of drug discovery are now routinely supported and accelerated by computer-
aided drug design tools. Among them, structure-based approaches use the three …

The global spread of COVID-19 has raised the importance of pharmaceutical drug
development as intractable and hot research. Develo** new drug molecules to overcome …

Computational approaches are useful tools to interpret and guide experiments to expedite
the antibiotic drug design process. Structure-based drug design (SBDD) and ligand-based …

Computational drug discovery methods provide valuable insights into the understanding of
protein–ligand interaction systems in a virtual manner. Molecular docking and …

This paper focuses on the computationally assisted design of molecularly imprinted
polymers (MIP), emphasizing the selected strategies and chosen methods of approach. In …

Abstract Background Molecular Mechanics (MM) is the method of choice for computational
studies of biomolecular systems owing to its modest computational cost, which makes it …

The rapidly evolving Coronavirus 2019 (COVID-19) pandemic has led to millions of deaths
around the world, highlighting the pressing need to develop effective antiviral …

Aflatoxin B1 (AFB1) exhibits the most potent mutagenic and carcinogenic activity among
aflatoxins. For this reason, AFB1 is recognized as a human group 1 carcinogen by the …