Results 11 to 20 of about 4,190,416 (396)
Molecular Docking of Aromatase Inhibitors [PDF]
Molecules, 2011 Aromatase is an enzyme that plays a critical role in the development of estrogen receptor positive breast cancer. As aromatase catalyzes the aromatization of androstenedione to estrone, a naturally occurring estrogen, it is a promising drug target for therapeutic management.
Chartchalerm Isarankura-Na-Ayudhya +3 more
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Benchmarking of different molecular docking methods for protein-peptide docking
BMC Bioinformatics, 2019 Molecular docking studies on protein-peptide interactions are a challenging and time-consuming task because peptides are generally more flexible than proteins and tend to adopt numerous conformations. There are several benchmarking studies on protein-protein, protein-ligand and nucleic acid-ligand docking interactions.
Piyush Agrawal +7 more
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GNINA 1.3: the next increment in molecular docking with deep learning. [PDF]
J CheminformComputer-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.
McNutt AT +4 more
europepmc +2 more sources
High-Performance Drug Discovery: Computational Screening by Combining Docking and Molecular Dynamics Simulations [PDF]
PLoS Computational Biology, 2009 Virtual compound screening using molecular docking is widely used in the discovery of new lead compounds for drug design. However, this method is not completely reliable and therefore unsatisfactory.
Noriaki Okimoto +8 more
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Journal of Cellular and Molecular Medicine, 2023 Fenugreek is an ancient herb that has been used for centuries to treat diabetes. However, how the fenugreek‐derived chemical compounds work in treating diabetes remains unclarified.
Wenfeng Luo +10 more
semanticscholar +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 +2 more
doaj +1 more source
Multipose Binding in Molecular Docking [PDF]
International Journal of Molecular Sciences, 2014 Molecular docking has been extensively applied in virtual screening of small molecule libraries for lead identification and optimization. A necessary prerequisite for successful differentiation between active and non-active ligands is the accurate prediction of their binding affinities in the complex by use of docking scoring functions.
Kalina Atkovska +3 more
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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 +4 more
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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
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International Research Journal of Pure and Applied Chemistry, 2021 Molecular docking is computational modeling of structure complexes formed by two or more interacting molecule. The goal of molecular docking is prediction of three dimensional structure of interest. Molecular docking software mostly used in drug improvement.
Otari Kishor Vasant +4 more
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