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Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure–activity relationship (QSAR) with the Abraham descriptors
Zhao, Yuan H., Le, Joelle, Abraham, Michael H., Hersey, Anne, Eddershaw, Peter J., Luscombe, Chris N., Boutina, Darko, Beck, Gordon, Sherborne, Brad, Cooper, Ian, Platts, James A.
Published in Journal of pharmaceutical sciences (01.06.2001)
Published in Journal of pharmaceutical sciences (01.06.2001)
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Building Highly Reliable Quantitative Structure–Activity Relationship Classification Models Using the Rivality Index Neighborhood Algorithm with Feature Selection
Ruiz, Irene Luque, Gómez-Nieto, Miguel Ángel
Published in Journal of chemical information and modeling (27.01.2020)
Published in Journal of chemical information and modeling (27.01.2020)
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Binary Classification of a Large Collection of Environmental Chemicals from Estrogen Receptor Assays by Quantitative Structure–Activity Relationship and Machine Learning Methods
Zang, Qingda, Rotroff, Daniel M, Judson, Richard S
Published in Journal of chemical information and modeling (23.12.2013)
Published in Journal of chemical information and modeling (23.12.2013)
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quantitative structure–activity relationship
Published in A Dictionary of Chemistry
(19.03.2020)
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Quantitative structure-activity relationship models for prediction of estrogen receptor binding affinity of structurally diverse chemicals
Schmieder, Patricia K., Ankley, Gerald, Mekenyan, Ovanes, Walker, John D., Bradbury, Steven
Published in Environmental toxicology and chemistry (01.08.2003)
Published in Environmental toxicology and chemistry (01.08.2003)
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3D‐QSAR, molecular docking, and ONIOM studies on the structure–activity relationships and action mechanism of nitrogen‐containing bisphosphonates
Liu, Qing‐Zhu, Wang, Shan‐Shan, Li, Xi, Zhao, Xue‐Yu, Li, Ke, Lv, Gao‐Chao, Qiu, Ling, Lin, Jian‐Guo
Published in Chemical biology & drug design (01.03.2018)
Published in Chemical biology & drug design (01.03.2018)
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Pharmacophore-based virtual screening, 3D QSAR, Docking, ADMET, and MD simulation studies: An in silico perspective for the identification of new potential HDAC3 inhibitors
Lanka, Goverdhan, Begum, Darakhshan, Banerjee, Suvankar, Adhikari, Nilanjan, P, Yogeeswari, Ghosh, Balaram
Published in Computers in biology and medicine (01.11.2023)
Published in Computers in biology and medicine (01.11.2023)
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Inverse‐QSPR for de novo Design: A Review
Gantzer, Philippe, Creton, Benoit, Nieto‐Draghi, Carlos
Published in Molecular informatics (01.04.2020)
Published in Molecular informatics (01.04.2020)
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Retrieval, Selection, and Evaluation of Chemical Property Data for Assessments of Chemical Emissions, Fate, Hazard, Exposure, and Risks
Li, Li, Zhang, Zhizhen, Men, Yujie, Baskaran, Sivani, Sangion, Alessandro, Wang, Shenghong, Arnot, Jon A., Wania, Frank
Published in ACS Environmental Au (21.09.2022)
Published in ACS Environmental Au (21.09.2022)
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Structure–property modeling of coumarins and coumarin-related compounds in pharmacotherapy of cancer by employing graphical topological indices
Timmanaikar, Sujata T., Hayat, Sakander, Hosamani, Sunilkumar M., Banu, Shabana
Published in The European physical journal. E, Soft matter and biological physics (01.05.2024)
Published in The European physical journal. E, Soft matter and biological physics (01.05.2024)
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Characterization of novel small-molecule NRF2 activators: Structural and biochemical validation of stereospecific KEAP1 binding
Huerta, Carlos, Jiang, Xin, Trevino, Isaac, Bender, Christopher F., Ferguson, Deborah A., Probst, Brandon, Swinger, Kerren K., Stoll, Vincent S., Thomas, Philip J., Dulubova, Irina, Visnick, Melean, Wigley, W. Christian
Published in Biochimica et biophysica acta (01.11.2016)
Published in Biochimica et biophysica acta (01.11.2016)
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What place does molecular topology have in today's drug discovery?
Zanni, Riccardo, Galvez-Llompart, Maria, Garcia-Domenech, Ramon, Galvez, Jorge
Published in Expert opinion on drug discovery (02.10.2020)
Published in Expert opinion on drug discovery (02.10.2020)
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QSRR Modeling of Lipophilicity of New Spirohydantoin Derivatives Determined with Various TLC Systems
Tot, Kristina A., Lazić, Anita M., Djaković Sekulić, Tatjana Lj
Published in Acta chimica Slovenica (17.04.2024)
Published in Acta chimica Slovenica (17.04.2024)
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