[HTML][HTML] Molecular docking: shifting paradigms in drug discovery
L Pinzi, G Rastelli - International journal of molecular sciences, 2019 - mdpi.com
Molecular docking is an established in silico structure-based method widely used in drug
discovery. Docking enables the identification of novel compounds of therapeutic interest …
discovery. Docking enables the identification of novel compounds of therapeutic interest …
[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 …
An open-source drug discovery platform enables ultra-large virtual screens
On average, an approved drug currently costs US $2–3 billion and takes more than 10 years
to develop. In part, this is due to expensive and time-consuming wet-laboratory experiments …
to develop. In part, this is due to expensive and time-consuming wet-laboratory experiments …
Repurposing therapeutics for COVID-19: Supercomputer-based docking to the SARS-CoV-2 viral spike protein and viral spike protein-human ACE2 interface
The novel Wuhan coronavirus (SARS-CoV-2) has been sequenced, and the virus shares
substantial similarity with SARS-CoV. Here, using a computational model of the spike …
substantial similarity with SARS-CoV. Here, using a computational model of the spike …
Supercomputer-based ensemble docking drug discovery pipeline with application to COVID-19
We present a supercomputer-driven pipeline for in silico drug discovery using enhanced
sampling molecular dynamics (MD) and ensemble docking. Ensemble docking makes use …
sampling molecular dynamics (MD) and ensemble docking. Ensemble docking makes use …
[HTML][HTML] Protein–ligand docking in the machine-learning era
Molecular docking plays a significant role in early-stage drug discovery, from structure-
based virtual screening (VS) to hit-to-lead optimization, and its capability and predictive …
based virtual screening (VS) to hit-to-lead optimization, and its capability and predictive …
Bioinformatics approaches to discovering food-derived bioactive peptides: Reviews and perspectives
Food-derived bioactive peptides (FBPs) are gaining interest due to their great potential in
agricultural byproduct valorization and high-activity peptide screening. The introduction of …
agricultural byproduct valorization and high-activity peptide screening. The introduction of …
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 …
Next generation 3D pharmacophore modeling
D Schaller, D Šribar, T Noonan, L Deng… - Wiley …, 2020 - Wiley Online Library
Abstract 3D pharmacophore models are three‐dimensional ensembles of chemically
defined interactions of a ligand in its bioactive conformation. They represent an elegant way …
defined interactions of a ligand in its bioactive conformation. They represent an elegant way …