Search Results - "structure–activity relationship"

Machine Learning Application for Medicinal Chemistry: Colchicine Case, New Structures, and Anticancer Activity Prediction by Damian Nowak, Adam Huczyński, Rafał Adam Bachorz, Marcin Hoffmann

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Molecular modelling studies for 4-oxo-1,4-dihydroquinoline-3-carboxamide derivatives as anticancer agents by Suraj S. Kapale, Suraj N. Mali, Hemchandra K. Chaudhari

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New Insights into the Binding Features of F508del CFTR Potentiators: A Molecular Docking, Pharmacophore Mapping and QSAR Analysis Approach by Giada Righetti, Monica Casale, Michele Tonelli, Nara Liessi, Paola Fossa, Nicoletta Pedemonte, Enrico Millo, Elena Cichero

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Structure-Bioactivity Relationship for Benzimidazole Thiophene Inhibitors of Polo-Like Kinase 1 (PLK1), a Potential Drug Target in Schistosoma mansoni. by Thavy Long, R Jeffrey Neitz, Rachel Beasley, Chakrapani Kalyanaraman, Brian M Suzuki, Matthew P Jacobson, Colette Dissous, James H McKerrow, David H Drewry, William J Zuercher, Rahul Singh, Conor R Caffrey

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Functionalization of Betulinic Acid with Polyphenolic Fragments for the Development of New Amphiphilic Antioxidants by Joana L. C. Sousa, Cristiana Gonçalves, Ricardo M. Ferreira, Susana M. Cardoso, Carmen S. R. Freire, Armando J. D. Silvestre, Artur M. S. Silva

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Scalable in silico Simulation of Transdermal Drug Permeability: Application of BIOiSIM Platform by Maharao N, Antontsev V, Hou H, Walsh J, Varshney J

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Design, synthesis, and biological study of 4-[(2-nitroimidazole-1H-alkyloxyl)aniline]-quinazolines as EGFR inhibitors exerting cytotoxicities both under normoxia and hypoxia by Cheng W, Wang S, Yang Z, Tian X, Hu Y

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CL-705G: a novel chemical Kir6.2-specific KATP channel opener by Ivan Gando, Manuel Becerra Flores, I.-Shan Chen, Hua-Qian Yang, Tomoe Y. Nakamura, Timothy J. Cardozo, William A. Coetzee

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Discovery of a potent GIPR peptide antagonist that is effective in rodent and human systems by Bin Yang, Vasily M. Gelfanov, Kimberley El, Alex Chen, Rebecca Rohlfs, Barent DuBois, Ann Maria Kruse Hansen, Diego Perez-Tilve, Patrick J. Knerr, David D'Alessio, Jonathan E. Campbell, Jonathan D. Douros, Brian Finan

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Pro-Oncogenic c-Met/EGFR, Biomarker Signatures of the Tumor Microenvironment are Clinical and Therapy Response Prognosticators in Colorectal Cancer, and Therapeutic Targets of 3-Ph... by Bashir Lawal, Bashir Lawal, Yu-Chi Wang, Alexander T. H. Wu, Alexander T. H. Wu, Alexander T. H. Wu, Alexander T. H. Wu, Hsu-Shan Huang, Hsu-Shan Huang, Hsu-Shan Huang, Hsu-Shan Huang, Hsu-Shan Huang

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Preclinical Evaluation of an Imidazole-Linked Heterocycle for Alzheimer's Disease by Andrea Bagán, Sergio Rodriguez-Arévalo, Teresa Taboada-Jara, Christian Griñán-Ferré, Mercè Pallàs, Iria Brocos-Mosquera, Luis F. Callado, José A. Morales-García, Belén Pérez, Caridad Diaz, Rosario Fernández-Godino, Olga Genilloud, Milan Beljkas, Slavica Oljacic, Katarina Nikolic, Carmen Escolano

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Synthesis, molecular structure and urease inhibitory activity of novel bis-Schiff bases of benzyl phenyl ketone: A combined theoretical and experimental approach by Rashid Ahmad, Momin Khan, Aftab Alam, Ahmed A. Elhenawy, Abdul Qadeer, Abdullah F. AlAsmari, Metab Alharbi, Fawaz Alasmari, Manzoor Ahmad

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Flavonol and A-type procyanidin-rich extracts of Prunus spinosa L. flower exhibit anticoagulant activity through direct thrombin inhibition, but do not affect platelet aggregation... by Anna Marchelak, Joanna Kolodziejczyk-Czepas, Michał B. Ponczek, Oleksandra Liudvytska, Magdalena Markowicz-Piasecka, Beata Bielska, Katarzyna Miłowska, Monika A. Olszewska

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2D, 3D-QSAR study and docking of vascular endothelial growth factor receptor 3 (VEGFR3) inhibitors for potential treatment of retinoblastoma by Rui Ren, Liyu Gao, Guoqi Li, Shuqiang Wang, Yangzhong Zhao, Haitong Wang, Jianwei Liu

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New Ref-1/APE1 targeted inhibitors demonstrating improved potency for clinical applications in multiple cancer types by Silpa Gampala, Hye-ran Moon, Randall Wireman, Jacqueline Peil, Sonia Kiran, Dana K. Mitchell, Kylee Brewster, Henry Mang, Andi Masters, Christine Bach, Whitney Smith-Kinnamen, Emma H. Doud, Ratan Rai, Amber L. Mosley, Sara K. Quinney, D. Wade Clapp, Chafiq Hamdouchi, James Wikel, Chi Zhang, Bumsoo Han, Millie M. Georgiadis, Mark R. Kelley, Melissa L. Fishel

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Identification of Indazole-Based Thiadiazole-Bearing Thiazolidinone Hybrid Derivatives: Theoretical and Computational Approaches to Develop Promising Anti-Alzheimer's Candidates by Yousaf Khan, Shoaib Khan, Rafaqat Hussain, Wajid Rehman, Aneela Maalik, Urooba Gulshan, Mohamed W. Attwa, Hany W. Darwish, Hazem A. Ghabbour, Nawab Ali

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Exploring the synthesis, structure, spectroscopy and biological activities of novel 4-benzylidene-1-(2-(2,4-dichloro phenyl)acetyl) thiosemicarbazide derivatives: An integrated exp... by Mahnoor Waheed, Sana Idris, Faheem Jan, Aftab Alam, Aftab Alam, Muhammad Ibrahim, Abdullah F. AlAsmari, Metab Alharbi, Fawaz Alasmari, Momin Khan

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Non-peptidic cruzain inhibitors with trypanocidal activity discovered by virtual screening and in vitro assay. by Helton J Wiggers, Josmar R Rocha, William B Fernandes, Renata Sesti-Costa, Zumira A Carneiro, Juliana Cheleski, Albérico B F da Silva, Luiz Juliano, Maria H S Cezari, João S Silva, James H McKerrow, Carlos A Montanari

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The use of machine learning-based sequential virtual screening in the search of new ligands of 5-HT6 receptor by Michał Sapa, Alicja Gawalska, Marcin Kołaczkowski, Adam Bucki

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Structure of Lacticaseicin 30 and Its Engineered Variants Revealed an Interplay between the N-Terminal and C-Terminal Regions in the Activity against Gram-Negative Bacteria by Désiré Madi-Moussa, Barbara Deracinois, Radja Teiar, Yanyan Li, Marius Mihasan, Christophe Flahaut, Sylvie Rebuffat, Françoise Coucheney, Djamel Drider

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