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The Art and Science of Molecular Docking
Annual Review of BiochemistryMolecular docking has become an essential part of a structural biologist’s and medicinal chemist’s toolkits. Given a chemical compound and the three-dimensional structure of a molecular target—for example, a protein—docking methods fit the compound into ...
Ron Dror, Joseph Paggi
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Performance and Its Limits in Rigid Body Protein-Protein Docking
Structure, 2020 SUMMARY The development of fast Fourier transform (FFT) algorithms enabled the sampling of billions of complex conformations and thus revolutionized protein-protein docking.
Israel Desta +2 more
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Ligand docking and binding site analysis with PyMOL and Autodock/Vina
Journal of Computer-Aided Molecular Design, 2010 Docking of small molecule compounds into the binding site of a receptor and estimating the binding affinity of the complex is an important part of the structure-based drug design process.
Daniel Seeliger +2 more
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PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences [PDF]
Chemical Science, 2023 The last few years have seen the development of numerous deep learning-based protein–ligand docking methods. They offer huge promise in terms of speed and accuracy. However, despite claims of state-of-the-art performance in terms of crystallographic root-
M. Buttenschoen, G. Morris, C. Deane
semanticscholar +1 more source
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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DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking [PDF]
International Conference on Learning Representations, 2022 Predicting the binding structure of a small molecule ligand to a protein -- a task known as molecular docking -- is critical to drug design. Recent deep learning methods that treat docking as a regression problem have decreased runtime compared to ...
Gabriele Corso +4 more
semanticscholar +1 more source
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
doaj +1 more source
DETECTION OF TERNARY COMPLEX OF FIBRIN DESAB WITH D-DIMER AND D-FRAGMENT OF FIBRIN [PDF]
Biotechnologia Acta, 2023 The aim of this work is to study the intermolecular interactions of fibrin with D-domain-containing fragments of fibrin(ogen): D-dimer and D-fragment. Materials and methods.
O. Hrabovskyi , M. Syrko
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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
doaj +1 more source
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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