Results 1 to 10 of about 4,323,150 (379)

Molecular docking as a tool for the discovery of molecular targets of nutraceuticals in diseases management

Scientific Reports, 2023
Molecular docking is a computational technique that predicts the binding affinity of ligands to receptor proteins. Although it has potential uses in nutraceutical research, it has developed into a formidable tool for drug development.
P. C. Agu, C. A. Afiukwa, O. U. Orji, E. M. Ezeh, I. H. Ofoke, C. O. Ogbu, E. I. Ugwuja, P. M. Aja   +7 more
doaj   +2 more sources

GNINA 1.3: the next increment in molecular docking with deep learning

Journal of Cheminformatics
Computer-aided drug design has the potential to significantly reduce the astronomical costs of drug development, and molecular docking plays a prominent role in this process.
Andrew T. McNutt, Yanjing Li, Rocco Meli, Rishal Aggarwal, David Ryan Koes   +4 more
doaj   +2 more sources

DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking [PDF]

International Conference on Learning Representations, 2022
Predicting the binding structure of a small molecule ligand to a protein -- a task known as molecular docking -- is critical to drug design. Recent deep learning methods that treat docking as a regression problem have decreased runtime compared to ...
Gabriele Corso, Hannes Stärk, Bowen Jing, R. Barzilay, T. Jaakkola   +4 more
semanticscholar   +1 more source

GNINA 1.0: molecular docking with deep learning

Journal of Cheminformatics, 2021
Molecular docking computationally predicts the conformation of a small molecule when binding to a receptor. Scoring functions are a vital piece of any molecular docking pipeline as they determine the fitness of sampled poses.
Andrew T. McNutt, Paul G. Francoeur, Rishal Aggarwal, Tomohide Masuda, Rocco Meli, Matthew Ragoza, Jocelyn Sunseri, D. Koes   +7 more
semanticscholar   +1 more source

N-acetylation of 2-aminobenzothiazoles with Acetic Acid for Evaluation of Antifungal Activity and In Silico Analysis

Journal of Molecular Docking, 2021
Acetamides (S30A1 and S30) were synthesized from benzo[d]thiazol-2-amine and 6-nitrobenzo[d]thiazol-2-amine by direct use of acetic acid instead of acetylating agents.
Sukumar Bepary, Bishyajit Kumar Biswas, Prosenjit Ghosh, Md. Aminul Haque, Tran Quang De   +4 more
doaj   +1 more source

A Comparative Study of Approved Drugs for SARS-CoV-2 by Molecular Docking

Journal of Molecular Docking, 2021
SARS-CoV-2, a new type of Coronavirus, has affected more millions of people worldwide. From the spread of this infection, many studies related to this virus and drug designing for the treatment have been started. Most of the studies target the SARS-CoV-2
Achal Mishra, Radhika Waghela
doaj   +1 more source

Comparative In-Silico Molecular Docking of Silymarin for SARS-CoV-2 Receptor

Journal of Molecular Docking, 2022
COVID-19 pandemic has spread across the world in over 185 countries, with millions of infections and hundreds of thousands of deaths. The current pandemic has made the situation worse, forcing the development of better treatment.
Michael Antony Samy Amutha Gnana Arasi, Sapthasri Ravichandran, Irudayam Iayaraman   +2 more
doaj   +1 more source

Do Deep Learning Models Really Outperform Traditional Approaches in Molecular Docking? [PDF]

arXiv.org, 2023
Molecular docking, given a ligand molecule and a ligand binding site (called ``pocket'') on a protein, predicting the binding mode of the protein-ligand complex, is a widely used technique in drug design. Many deep learning models have been developed for
Yuejiang Yu, Shuqi Lu, Zhifeng Gao, Hang Zheng, Guolin Ke   +4 more
semanticscholar   +1 more source

Integration of Molecular Docking Analysis and Molecular Dynamics Simulations for Studying Food Proteins and Bioactive Peptides.

Journal of Agricultural and Food Chemistry, 2022
In silico tools, such as molecular docking, are widely applied to study interactions and binding affinity of biological activity of proteins and peptides.
A. Vidal-Limon, J. E. Aguilar-Toalá, A. Liceaga   +2 more
semanticscholar   +1 more source

Exploring the mechanism of curcumin in the treatment of colon cancer based on network pharmacology and molecular docking

Frontiers in Pharmacology, 2023
Objective: Curcumin is a plant polyphenol extracted from the Chinese herb turmeric. It was found that curcumin has good anti-cancer properties in a variety of cancers, but the exact mechanism is not clear.
Qingmin He, Chuan Liu, Xiaohan Wang, K. Rong, Mingyang Zhu, Liying Duan, Pengyuan Zheng, Yang Mi   +7 more
semanticscholar   +1 more source