Results 31 to 40 of about 279,921 (297)
Docking Challenge: Protein Sampling and Molecular Docking Performance [PDF]
Journal of Chemical Information and Modeling, 2013 Computational tools are essential in the drug design process, especially in order to take advantage of the increasing numbers of solved X-ray and NMR protein-ligand structures. Nowadays, molecular docking methods are routinely used for prediction of protein-ligand interactions and to aid in selecting potent molecules as a part of virtual screening of ...
Khaled M. Elokely, Robert J. Doerksen
openaire +2 more sources
Conceptual Framework and Methodology for Analysing Previous Molecular Docking Results [PDF]
, 2019 Modern drug discovery relies on in-silico computational simulations such as molecular docking. Molecular docking models biochemical interactions to predict where and how two molecules would bind.
Temelkovski, D.
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DockStream: A Docking Wrapper to Enhance De Novo Molecular Design [PDF]
, 2021 Recently, we have released the de novo design platform REINVENT in version 2.0. This improved and extended iteration supports far more features and scoring function components, which allows bespoke and tailor-made protocols to maximize impact in small ...
Kostas, Papadopoulos +9 more
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Journal of Molecular Docking, 2022 The difficulty in treating cancer resides in targeting abnormal proliferation while protecting normal proliferation, necessitating a thorough comprehension of the normal and malignant mechanisms that promote cell growth and proliferation.
Tope Abraham Ibisanmi +5 more
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Docking and Dynamics Study of Phytochemicals as Potent Inhibitors against SARS-CoV-2 Main Protease
Journal of Molecular Docking, 2022 Coronavirus Infectious Disease-19 (COVID-19) caused by coronavirus 2 is a global health hazard. The lack of medications against the disease is a major concern of the research community today. Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease (
Palla Ramprasad +2 more
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Simultaneous clustering analysis with molecular docking in network pharmacology for type 2 antidiabetic compounds [PDF]
, 2017 The database of drug compounds and human proteins plays a very important role in identifying the protein target and the compound in drug discovery. Recently, a network pharmacology approach was established by updating the research paradigm from the ...
Afendi, Farit Mochamad +5 more
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Molecular Docking Study of Four Chromene Derivatives as Novel HIV-1 Integrase Inhibitors
Journal of the Turkish Chemical Society, Section A: Chemistry, 2019 Four ligands based on chromene derivatives have been docked into integrase of prototype foamy virus, which has a quite similar structural similarity with that of HIV-1 integrase using Autodock Vina (Vina).
Nevin Arslan
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Docking-guided molecular mechanics and estimation of ligand binding energies of PTB-related drugs with CNN1 isoform 2. [PDF]
, 2023 Docking-guided molecular mechanics and estimation of ligand binding energies of PTB-related drugs with CNN1 isoform 2.
Waqasuddin Khan (453320) +4 more
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Journal of Algorithms & Computational Technology, 2019 The main objective of molecular docking is to find a model of interaction between a protein and ligand with a minimum binding energy. This process is driven by intricate algorithms and scoring functions.
Yi Fu, Juan Mei, Ji Zhao
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Cover, Content, and Editorial Note from J Mol Docking Vol. 2 No. 1 June 2022
Journal of Molecular Docking, 2022 Assalamu’alaikum Wr. Wb. Alhamdulillahirabbil ‘alamin. After a long wait of almost 1 year from the first planned, finally, the new scientific journal of the Department of Pharmacy Universitas Muhammadiyah Palangkaraya can be published.
Chief Editor of J Mol Docking
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