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, 2021 Molecular docking describe the “best-fit” orientation of a ligand (lead) that binds to a particular target of ...
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Journal of Molecular Docking, 2021 Spirostans (SPs) are chemical products widely distributed in the plant kingdom; currently, they are studied by their medical applications. Cancer has a high incidence in humans; it reaches second place worldwide deaths.
Guiee Niza Lopez-Castillo +4 more
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Structural Prediction of Protein–Protein Interactions by Docking: Application to Biomedical Problems [PDF]
, 2018 A huge amount of genetic information is available thanks to the recent advances in sequencing technologies and the larger computational capabilities, but the interpretation of such genetic data at phenotypic level remains elusive.
Barradas-Bautista, Didier +3 more
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Molecular Docking: Shifting Paradigms in Drug Discovery
International Journal of Molecular Sciences, 2019 Molecular docking is an established in silico structure-based method widely used in drug discovery. Docking enables the identification of novel compounds of therapeutic interest, predicting ligand-target interactions at a molecular level, or delineating ...
Luca Pinzi, G. Rastelli
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Drug Design, Development and Therapy, 2021 Background Huai Hua San (HHS), a famous Traditional Chinese Medicine (TCM) formula, has been widely applied in treating ulcerative colitis (UC). However, the interaction of bioactives from HHS with the targets involved in UC has not been elucidated yet ...
Jiaqin Liu +8 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. 1 No. 1 June 2021
Journal of Molecular Docking, 2021 Assalamu’alaikum Wr. Wb. Alhamdulillahirabbil ‘alamin. After a long wait for 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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Scientific Reports, 2021 X-linked inhibitor of apoptosis protein (XIAP) is a member of inhibitor of apoptosis protein (IAP) family responsible for neutralizing the caspases-3, caspases-7, and caspases-9.
F. A. D. M. Opo +5 more
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Benchmarking Sets for Molecular Docking [PDF]
Journal of Medicinal Chemistry, 2006 Ligand enrichment among top-ranking hits is a key metric of molecular docking. To avoid bias, decoys should resemble ligands physically, so that enrichment is not simply a separation of gross features, yet be chemically distinct from them, so that they are unlikely to be binders.
Niu, Huang +2 more
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Molecular docking with Gaussian Boson Sampling [PDF]
Science Advances, 2020 Photonic quantum devices called Gaussian Boson Samplers can be programmed to predict molecular docking configurations.
Leonardo Banchi +4 more
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