Despite considerable advances obtained by applying machine learning approaches in
protein–ligand affinity predictions, the incorporation of receptor flexibility has remained an …

Even though the first docking procedures were developed almost 40 years ago, they are still
under intense development, alongside with their validation. In this article, we are proposing …

Semiempirical quantum-mechanical (QM) computational methods are an increasingly
popular tool for the study of biomolecular systems. They were, however, developed and …

An attractive drug target to combat COVID‐19 is the main protease (Mpro) because of its key
role in the viral life cycle by processing the polyproteins translated from the viral RNA …

The assembly of the amyloid-β peptide (A β) into toxic oligomers and fibrils is associated
with Alzheimer's disease and dementia. Therefore, disrupting amyloid assembly by direct …

Natural compounds are widely used as attractive and valuable starting points for drug lead
discovery. The present study aims to identify phytochemical compounds found in medicinal …

Molecular docking techniques are routinely employed for predicting ligand binding
conformations and affinities in the in silico phase of the drug design and development …

The assembly of the Amyloid-β peptide (A β) into toxic oligomers and fibrils is associated
with Alzheimer's disease and dementia. Therefore, disrupting amyloid assembly by direct …

Papain-like protease (PLpro) is one of the most promising targets for anti-SARS-CoV drugs.
In this study, a bioactive library of FDA-approved drugs has virtually been screened using a …

Os impactos advindos da urbanização e industrialização desenfreada no ecossistema e na
saúde humana têm despertado interesse e preocupação mundial principalmente no que diz …