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Molecular docking

PharmaNet: Pharmaceutical discovery with deep recurrent neural networks

Paola Ruiz Puentes, Natalia Valderrama, [ ... ], Pablo Arbeláez

Quercetin as a potential treatment for COVID-19-induced acute kidney injury: Based on network pharmacology and molecular docking study

Yue-Yu Gu, Min Zhang, [ ... ], Hui-Yao Lan

Computational drug repurposing strategy predicted peptide-based drugs that can potentially inhibit the interaction of SARS-CoV-2 spike protein with its target (humanACE2)

Samuel Egieyeh, Elizabeth Egieyeh, [ ... ], Burtram Fielding

Identification of a new myotropic decapeptide from the skin secretion of the red-eyed leaf frog, Agalychnis callidryas

Yitian Gao, Renjie Li, [ ... ], Di Wu

In silico and in vitro studies on the anti-cancer activity of andrographolide targeting survivin in human breast cancer stem cells

Septelia Inawati Wanandi, Agus Limanto, [ ... ], Sekar Arumsari

Aldose reductase inhibitor form Cassia glauca: A comparative study of cytotoxic activity with Ag nanoparticles (NPs) and molecular docking evaluation

Samir M. Osman, Nahla A. Ayoub, [ ... ], Amr M. Saadeldeen

Potential bioactive glycosylated flavonoids as SARS-CoV-2 main protease inhibitors: A molecular docking and simulation studies

Sabri Ahmed Cherrak, Hafida Merzouk, Nassima Mokhtari-Soulimane

Pellucidin A promotes antinociceptive activity by peripheral mechanisms inhibiting COX-2 and NOS: In vivo and in silico study

Amanda Pâmela Santos Queiroz, Manolo Cleiton Costa Freitas, [ ... ], Gilmara N. T. Bastos

Inhibitory effects of compounds from the roots of Potentilla longifolia on lipid accumulation

Shengxi Lin, Xiaoyan Zhao, [ ... ], Haidan Yuan

Piperidine scaffold as the novel P2-ligands in cyclopropyl-containing HIV-1 protease inhibitors: Structure-based design, synthesis, biological evaluation and docking study

Huiyu Zhou, Mei Zhu, [ ... ], Juxian Wang

Inhibitory effect of a weight-loss Chinese herbal formula RCM-107 on pancreatic α-amylase activity: Enzymatic and in silico approaches

Shiqi Luo, George Binh Lenon, [ ... ], Linh Toan Nguyen

Evaluating kratom alkaloids using PHASE

Christopher R. Ellis, Rebecca Racz, [ ... ], Lidiya Stavitskaya

Informatics investigations into anti-thyroid drug induced agranulocytosis associated with multiple HLA-B alleles

Kerry A. Ramsbottom, Daniel F. Carr, Daniel J. Rigden, Andrew R. Jones

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