Results 11 to 20 of about 279,921 (297)
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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Combining Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation, and Experimental Validation to Uncover the Efficacy and Mechanisms of Si-Miao-Yong-An Decoction in Diabetic Wound Healing [PDF]
Journal of Inflammation ResearchShujuan Zhang,1,* Yiming Shao,2,* Ranran Jin,2 Baodong Ma2 1Department of Laboratory Medicine, Zhengzhou Central Hospital Affiliated to Zhengzhou University, Zhengzhou, People’s Republic of China; 2Center of Stem Cell and Regenerative Medicine ...
Zhang S, Shao Y, Jin R, Ma B
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Molecular Docking for Predictive Toxicology [PDF]
, 2018 Molecular docking is an in silico method widely applied in drug discovery programs to predict the binding mode of a given molecule interacting with a specific biological target. This computational technique is today emerging also in the field of predictive toxicology for regulatory purposes, being for instance successfully applied to develop ...
Trisciuzzi, Daniela +5 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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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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Synergistic Application of Molecular Docking and Machine Learning for Improved Protein-Ligand Binding Pose Prediction [PDF]
, 2023 Accurate prediction of protein-ligand complex structures is a crucial step in structure-based drug design. Traditional molecular docking methods exhibit limitations in terms of accuracy and sampling space, while relying on machine-learning approaches may
Yannan, Yuan +7 more
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Cover, Content, and Editorial Note from J Mol Docking Vol. 1 No. 2 December 2021
Journal of Molecular Docking, 2021 Assalamu’alaikum Wr. Wb. Alhamdulillahirabbil ‘alamin. After a long wait for almost one year from the first planned, the new scientific journal of the Department of Pharmacy Universitas Muhammadiyah Palangkaraya can be published. This scientifc journal
Chief Editor of J Mol Docking
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Journal of Molecular Docking, 2022 The selective blockade of 5HT7R (5-hydroxytryptamine 7 receptor) displays an antidepressant-like activity. It is a Gs-coupled receptor, which inactivates the adenyl cyclase enzyme or activates the potassium ion channel. Structural information of 5HT7 was
Nahid Fatema +4 more
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Journal of Molecular Docking, 2022 Resistance against anti-tubercular drugs is a significant problem. This elucidates the need for novel drug targets. Altering and targeting the enzymes involved in cell wall synthesis led to fatal damage to the bacterial cell. Mycolic acids are critically
Rishabh Gaur, Praveen Kumar Anand
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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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