Results 1 to 10 of about 46,324 (245)
AUDocker LE: A GUI for virtual screening with AUTODOCK Vina [PDF]
BMC Research Notes, 2011 Background AUTODOCK Vina is an open-source program which is steadfast and authentic to perform docking simulations. Though, Auto Dock Tools can help perform docking simulations with Vina, it largely remains as a platform for docking single molecule at a ...
Kumar Muthyala Murali Krishna +3 more
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In-silico identification of novel inhibitors for human Aurora kinase B form the ZINC database using molecular docking-based virtual screening [PDF]
Research Results in Pharmacology, 2022 Introduction: Aurora kinase enzymes play critical functions in mammals. Aurora kinases are mitotic regulators that are involved in a variety of processes during cell division. The overexpression of these enzymes is associated with tumour formation and is
Ashraf Ahmed Ali Abdusalam
doaj +3 more sources
The Performance of Several Docking Programs at Reproducing Protein–Macrolide-Like Crystal Structures
Molecules, 2017 The accuracy of five docking programs at reproducing crystallographic structures of complexes of 8 macrolides and 12 related macrocyclic structures, all with their corresponding receptors, was evaluated.
Alejandro Castro-Alvarez +2 more
doaj +1 more source
In silico evaluation of rare codons and their positions in the structure of cytosine deaminase and substrate docking studies [PDF]
Trends in Pharmaceutical Sciences, 2016 Cytosine deaminase (CDase) is used with 5-fluorocytosine (5FC) for genetic cancer treatment. This approach has several undesirable features, such as a relatively poor turnover of 5FC and low prodrug conversion activities, thus limiting the overall ...
Mojtaba Mortazavi +6 more
doaj
Dockomatic - automated ligand creation and docking
BMC Research Notes, 2010 Background The application of computational modeling to rationally design drugs and characterize macro biomolecular receptors has proven increasingly useful due to the accessibility of computing clusters and clouds.
Hampikian Greg +4 more
doaj +1 more source
Indonesian Journal of Chemistry, 2010 Interaction of curcumin to dipeptydyl peptidase-4 (DPP-4) has been studied by employing docking method using Molecular Operating Environment (MOE) and AutoDock as the docking software applications.
Enade Perdana Istyastono
doaj +1 more source
Nghiên cứu tương tác của vorinostat với enzyme HDAC8 (1T67) bằng Autodock
Tạp chí Khoa học Đại học Cần Thơ, 2020 Vorinostat là thuốc có khả năng ức chế enzyme HDAC, được FDA Hoa Kỳ phê duyệt năm 2006 điều trị u lympho tế bào T ở da. Trong số 18 loại enzyme HDAC, vorinostat ức chế mạnh hoạt động của enzyme HDAC1, HDAC2, HDAC3 và HDAC6.
Nguyễn Cường Quốc +3 more
doaj +3 more sources
Data in Brief, 2021 The continuous havoc wrecked by tuberculosis among humans worldwide remains colossal. In this work, twenty-one (21) 2-(quinoline-4-yloxy)acetamide analogues were observed against Mycobacterium tuberculosis catalase-peroxidase (This enzyme shields ...
Abel Kolawole Oyebamiji +8 more
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Learning protein-ligand binding affinity with atomic environment vectors
Journal of Cheminformatics, 2021 Scoring functions for the prediction of protein-ligand binding affinity have seen renewed interest in recent years when novel machine learning and deep learning methods started to consistently outperform classical scoring functions.
Rocco Meli +4 more
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DOVIS: an implementation for high-throughput virtual screening using AutoDock
BMC Bioinformatics, 2008 Background Molecular-docking-based virtual screening is an important tool in drug discovery that is used to significantly reduce the number of possible chemical compounds to be investigated.
Wallqvist Anders +4 more
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