Artificial intelligence in the prediction of protein–ligand interactions: recent advances and future directions
New drug production, from target identification to marketing approval, takes over 12 years
and can cost around $2.6 billion. Furthermore, the COVID-19 pandemic has unveiled the …
and can cost around $2.6 billion. Furthermore, the COVID-19 pandemic has unveiled the …
Chalcone derivatives: promising starting points for drug design
Medicinal chemists continue to be fascinated by chalcone derivatives because of their
simple chemistry, ease of hydrogen atom manipulation, straightforward synthesis, and a …
simple chemistry, ease of hydrogen atom manipulation, straightforward synthesis, and a …
InstaDock: A single-click graphical user interface for molecular docking-based virtual high-throughput screening
Exploring protein–ligand interactions is a subject of immense interest, as it provides deeper
insights into molecular recognition, mechanism of interaction and subsequent functions …
insights into molecular recognition, mechanism of interaction and subsequent functions …
Computational protein–ligand docking and virtual drug screening with the AutoDock suite
Computational docking can be used to predict bound conformations and free energies of
binding for small-molecule ligands to macromolecular targets. Docking is widely used for the …
binding for small-molecule ligands to macromolecular targets. Docking is widely used for the …
Potential of Plant Bioactive Compounds as SARS‐CoV‐2 Main Protease (Mpro) and Spike (S) Glycoprotein Inhibitors: A Molecular Docking Study
Since the outbreak of the COVID‐19 (coronavirus disease 19) pandemic, researchers have
been trying to investigate several active compounds found in plants that have the potential to …
been trying to investigate several active compounds found in plants that have the potential to …
Evaluation of AutoDock and AutoDock Vina on the CASF-2013 benchmark
T Gaillard - Journal of chemical information and modeling, 2018 - ACS Publications
Computer-aided protein–ligand binding predictions are a valuable help in drug discovery.
Protein–ligand docking programs generally consist of two main components: a scoring …
Protein–ligand docking programs generally consist of two main components: a scoring …
In silico identification of potential inhibitors from Cinnamon against main protease and spike glycoprotein of SARS CoV-2
Cinnamon has been utilized to remedy a lot of afflictions of humans. Literary works illustrate
that it possesses numerous biological activities. Our research study is intended to recognize …
that it possesses numerous biological activities. Our research study is intended to recognize …
Past, present, and future perspectives on computer-aided drug design methodologies
The application of computational approaches in drug discovery has been consolidated in
the last decades. These families of techniques are usually grouped under the common …
the last decades. These families of techniques are usually grouped under the common …
Network pharmacology-based prediction of the active ingredients and potential targets of Chinese herbal Radix Curcumae formula for application to cardiovascular …
ETHNOPHARMACOLOGY RELEVANCE: Cardiovascular and cerebrovascular diseases
(CCVD), an abnormal function of the heart, brain or blood vessels, are the biggest cause of …
(CCVD), an abnormal function of the heart, brain or blood vessels, are the biggest cause of …
Synthetic biology for the directed evolution of protein biocatalysts: navigating sequence space intelligently
The amino acid sequence of a protein affects both its structure and its function. Thus, the
ability to modify the sequence, and hence the structure and activity, of individual proteins in …
ability to modify the sequence, and hence the structure and activity, of individual proteins in …