Results 11 to 20 of about 697,276 (400)
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking [PDF]
arXiv, 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 traditional search-based methods but have yet to offer substantial improvements in accuracy.
Gabriele Corso +4 more
arxiv +3 more sources
Highly flexible protein-peptide docking using CABS-dock [PDF]
Ora Schueler-Furman and Nir London (eds.), Modeling
Peptide-Protein Interactions: Methods and Protocols, Methods in Molecular
Biology, vol. 1561, 2017, 2016 Protein-peptide molecular docking is a difficult modeling problem. It is even more challenging when significant conformational changes that may occur during the binding process need to be predicted.
Ciemny, Maciej Pawel +4 more
core +2 more sources
Binding Affinity via Docking: Fact and Fiction
Molecules, 2018 In 1982, Kuntz et al. published an article with the title “A Geometric Approach to Macromolecule-Ligand Interactions”, where they described a method “to explore geometrically feasible alignment of ligands and receptors of known ...
Tatu Pantsar, Antti Poso
doaj +2 more sources
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-
Martin Buttenschoen, G. Morris, C. Deane
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
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
doaj +1 more source
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
Comparative In-Silico Molecular Docking of Silymarin for SARS-CoV-2 Receptor
Journal of Molecular Docking, 2022 COVID-19 pandemic has spread across the world in over 185 countries, with millions of infections and hundreds of thousands of deaths. The current pandemic has made the situation worse, forcing the development of better treatment.
Michael Antony Samy Amutha Gnana Arasi +2 more
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
doaj +1 more source
A Comparative Study of Approved Drugs for SARS-CoV-2 by Molecular Docking
Journal of Molecular Docking, 2021 SARS-CoV-2, a new type of Coronavirus, has affected more millions of people worldwide. From the spread of this infection, many studies related to this virus and drug designing for the treatment have been started. Most of the studies target the SARS-CoV-2
Achal Mishra, Radhika Waghela
doaj +1 more source