GNINA 1.0: Molecular Docking with Deep Learning [PDF]
, 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.
Matthew, Ragoza +7 more
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The effect of a small polyphenolic and terpenoids phytochemical constituent on curing and preventing of Covid-19 infections [PDF]
Pharmacia, 2023 Covid-19 spreading have caused millions of deaths worldwide and caused sever economic shrinking resulted in high levels of inflations. The on going pandemic has pushed the pharmaceutical companies to invent different vaccines to overcome the spreading of
Saif Aldeen Jaber
doaj +3 more sources
Graphics processing unit accelerated coarse-grained protein-protein docking [PDF]
, 2011 Includes abstract.Includes bibliographical references (leaves [187]-202).In this work, we describe a Graphics processing unit (GPU) implementation of the Kim-Hummer coarse-grained model for protein docking simulations, using a Replica Exchange Monte ...
Tunbridge, Ian William
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HexServer : an FFT-based protein docking server powered by graphics processors [PDF]
, 2010 HexServer (http://hexserver.loria.fr/) is the first Fourier transform (FFT)-based protein docking server to be powered by graphics processors. Using two graphics processors simultaneously, a typical 6D docking run takes similar to 15 s, which is up to ...
Venkatraman, Vishwesh +5 more
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Acknowledgment to Reviewers of the International Journal of Molecular Sciences in 2020
, 2021 Peer review is the driving force of journal development, and reviewers are gatekeepers who ensure that the International Journal of Molecular Sciences maintains its standards for the high quality of its published papers [...
International Journal of Molecular Sciences Editorial Office International Journal of Molecular Sciences Editorial Office +1 more
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Annals of Medicine, 2023 Purpose The aim of this study is to determine the effectiveness and reliability of adding traditional Chinese medicine (TCM) in the clinical intervention and explore mechanisms of action for chronic atrophic gastritis (CAG) through meta- and network ...
Jiao Weng +4 more
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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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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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metalloendopeptidase using molecular docking analysis
, 2022 Jatropha mollissima is endemic to Brazil and is used for traditional medicinal purposes, including the treatment of snakebite. In this study, latex obtained from this plant was fractioned using reversed-phase chromatography, and the fractions were then ...
Stephen P. Mackessy +11 more
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Deep Learning Strategies for Enhanced Molecular Docking and Virtual Screening [PDF]
, 2023 Over the last few years, machine learning (ML) and deep learning (DL) have been revolutionising the computer-aided drug discovery landscape. With the recent availability of the so-called ultra-large virtual libraries (libraries with up to billions of ...
Eduardo, Krempser +4 more
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