Results 21 to 30 of about 4,190,416 (396)
Computational strategies for PROTAC drug discovery
Acta Materia Medica, 2023 Proteolysis-targeting chimeras (PROTACs), a novel targeted protein degradation technology for potential clinical drug discovery, is composed of a protein-targeting ligand covalently linked to an E3 ligase ligand.
Jia Wu, Wanhe Wang, Chung-Hang Leung
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PARADOCKS – a framework for molecular docking [PDF]
Journal of Cheminformatics, 2011 The prediction of possible binding geometries as well as ranking of putative protein-ligand complexes according their binding affinities is the intention of so called molecular docking approaches. To evaluate complexes against each other, scoring functions are required. In recent years knowledge-based scoring functions have been evolved.
Rene Meier +2 more
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Journal of Agricultural and Food Chemistry, 2022 In silico tools, such as molecular docking, are widely applied to study interactions and binding affinity of biological activity of proteins and peptides.
A. Vidal-Limon +2 more
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Molecular Docking Study of Caffeic Acid as Acetylcholinesterase Inhibitor
Journal of Food and Pharmaceutical Sciences, 2023 Acetylcholinesterase (AChE) receptor is a receptor that has been widely used as a potential drug target for Alzheimer's disease. Caffeic acid is a phenolic compound that had been experimentally proven to be an inhibitor of AChE.
Stephanus Satria Wira Waskitha +2 more
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Progress in molecular docking [PDF]
Quantitative Biology, 2019 BackgroundIn recent years, since the molecular docking technique can greatly improve the efficiency and reduce the research cost, it has become a key tool in computer‐assisted drug design to predict the binding affinity and analyze the interactive mode.ResultsThis study introduces the key principles, procedures and the widely‐used applications for ...
Le Zhang, Jiyu Fan, Ailing Fu
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Indonesian Journal of Computational Biology (IJCB), 2023 Molecular docking interpretation is one of the crucial part before determining the result. Docking is commonly used to study the biomolecular interaction, usually for protein-ligand interaction, and to study about the molecular mechanism.
Umi Baroroh, S.Si., M.Biotek. +4 more
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Journal of Advanced Pharmaceutical Technology & Research, 2021 The study aimed to investigate the interaction of host-guest between α-mangostin and β-cyclodextrin (βCD) and also to calculate the energy of the complex system between α-mangostin with βCD for drug delivery using methods of 15 molecular dynamics and ...
Dian Triwahyuningtyas +4 more
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Benchmarking AlphaFold‐enabled molecular docking predictions for antibiotic discovery
Molecular Systems Biology, 2022 Efficient identification of drug mechanisms of action remains a challenge. Computational docking approaches have been widely used to predict drug binding targets; yet, such approaches depend on existing protein structures, and accurate structural ...
Felix Wong +7 more
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Molecules, 2022 Molecular docking is a key method for structure-based drug design used to predict the conformations assumed by small drug-like ligands when bound to their target.
Jacopo Carbone +4 more
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Molecular docking-based computational platform for high-throughput virtual screening
CCF Transactions on High Performance Computing, 2022 Structure-based virtual screening is a key, routine computational method in computer-aided drug design. Such screening can be used to identify potentially highly active compounds, to speed up the progress of novel drug design.
Baohua Zhang +3 more
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