Results in ChemistryMolecular docking plays a crucial role in modern drug discovery by facilitating the prediction of interactions between small molecules and biomolecular targets.
Simona Concilio +2 more
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1001 Ways to run AutoDock Vina for virtual screening [PDF]
Journal of Computer-Aided Molecular Design, 2016 Boris Bleijlevens +1 more
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SwissDock 2024: major enhancements for small-molecule docking with Attracting Cavities and AutoDock Vina. [PDF]
Nucleic Acids ResearchAntoine Daina +2 more
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Synthesis, In-vitro Antimalarial Activity and In silico Molecular Docking Study of Amino Chalcone Derivatives from 1-(2-aminophenyl)-3-(4- substituted-phenyl) prop-2-en-1-one and Dihydroquinolone Derivatives [PDF]
Journal of Advanced Pharmacy Research, 2023 Background: Malaria is one of the major global health problems in developing countries and faced to the increased resistance of Plasmodium falciparum against existing malarial agents, it is important to look for new antimalarial compounds that will be ...
Arnold Mulula +5 more
doaj +1 more source
Iraqi Journal of Pharmaceutical Sciences, 2022 Flexible molecular docking is a computational method of structure-based drug design to evaluate binding interactions between receptor and ligand and identify the ligand conformation within the receptor pocket.
Twana Mohsin Salih
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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
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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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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
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Allergen fragrance molecules: a potential relief for COVID-19
BMC Complementary Medicine and Therapies, 2021 Background The latest coronavirus SARS-CoV-2, discovered in China and rapidly spread Worldwide. COVID-19 affected millions of people and killed hundreds of thousands worldwide.
Aslı Deniz Aydın +3 more
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AUDocker LE: A GUI for virtual screening with AUTODOCK Vina
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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