[HTML][HTML] Key topics in molecular docking for drug design
PHM Torres, ACR Sodero, P Jofily… - International journal of …, 2019 - mdpi.com
Molecular docking has been widely employed as a fast and inexpensive technique in the
past decades, both in academic and industrial settings. Although this discipline has now had …
past decades, both in academic and industrial settings. Although this discipline has now had …
[HTML][HTML] Empirical scoring functions for structure-based virtual screening: applications, critical aspects, and challenges
IA Guedes, FSS Pereira, LE Dardenne - Frontiers in pharmacology, 2018 - frontiersin.org
Structure-based virtual screening (VS) is a widely used approach that employs the
knowledge of the three-dimensional structure of the target of interest in the design of new …
knowledge of the three-dimensional structure of the target of interest in the design of new …
[HTML][HTML] New machine learning and physics-based scoring functions for drug discovery
Scoring functions are essential for modern in silico drug discovery. However, the accurate
prediction of binding affinity by scoring functions remains a challenging task. The …
prediction of binding affinity by scoring functions remains a challenging task. The …
Highly flexible ligand docking: Benchmarking of the DockThor program on the LEADS-PEP protein–peptide data set
Protein–peptide interactions play a crucial role in many cellular and biological functions,
which justify the increasing interest in the development of peptide-based drugs. However …
which justify the increasing interest in the development of peptide-based drugs. However …
[HTML][HTML] Scoring functions for protein-ligand binding affinity prediction using structure-based deep learning: a review
The rapid and accurate in silico prediction of protein-ligand binding free energies or binding
affinities has the potential to transform drug discovery. In recent years, there has been a …
affinities has the potential to transform drug discovery. In recent years, there has been a …
[HTML][HTML] Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants
The COVID-19 caused by the SARS-CoV-2 virus was declared a pandemic disease in
March 2020 by the World Health Organization (WHO). Structure-Based Drug Design …
March 2020 by the World Health Organization (WHO). Structure-Based Drug Design …
Proximity ranking-based multimodal differential evolution
Multimodal optimization aiming at locating multiple global optima at a time has received
extensive attention from researchers since it can afford multiple choices for decision-makers …
extensive attention from researchers since it can afford multiple choices for decision-makers …
[HTML][HTML] Atherosclerosis fate in the era of tailored functional foods: Evidence-based guidelines elicited from structure-and ligand-based approaches
Background Atherosclerosis is the primary cause of cardiovascular diseases (CVDs),
contributing to more than 33% of the annual deaths globally. Westernized dietary patterns, a …
contributing to more than 33% of the annual deaths globally. Westernized dietary patterns, a …
Ligand and structure-based Virtual Screening Applied to the SARS-CoV-2 Main Protease: an In Silico Repurposing Study
Aim: The identification of drugs for the coronavirus disease-19 pandemic remains urgent. In
this manner, drug repurposing is a suitable strategy, saving resources and time normally …
this manner, drug repurposing is a suitable strategy, saving resources and time normally …
Curcumin inhibits spike protein of new SARS-CoV-2 variant of concern (VOC) Omicron, an in silico study
Abstract Background Omicron (B. 1.1. 529), a variant of SARS-CoV-2 is currently spreading
globally as a dominant strain. Due to multiple mutations at its Spike protein, including 15 …
globally as a dominant strain. Due to multiple mutations at its Spike protein, including 15 …