Results 1 to 10 of about 219,496 (294)
High-performance drug discovery: computational screening by combining docking and molecular dynamics simulations. [PDF]
PLoS Computational Biology, 2009 Virtual compound screening using molecular docking is widely used in the discovery of new lead compounds for drug design. However, this method is not completely reliable and therefore unsatisfactory.
Noriaki Okimoto +8 more
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GNINA 1.3: the next increment in molecular docking with deep learning [PDF]
Journal of CheminformaticsComputer-aided drug design has the potential to significantly reduce the astronomical costs of drug development, and molecular docking plays a prominent role in this process.
Andrew T. McNutt +4 more
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Uncovering the molecular targets of phytocannabinoids: mechanistic insights from inverse molecular docking fingerprint approaches [PDF]
Frontiers in PharmacologyIntroductionAmong diverse chemical profile of Cannabis sativa L., over 100 phytocannabinoids have been identified. The major cannabinoids Δ-9-THC and CBD are well-studied, with approved palliative and therapeutic applications such as appetite stimulation,
Vid Ravnik +9 more
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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
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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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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
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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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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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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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Scientific Reports, 2023 Molecular docking is a computational technique that predicts the binding affinity of ligands to receptor proteins. Although it has potential uses in nutraceutical research, it has developed into a formidable tool for drug development.
P. C. Agu +7 more
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