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The CompTox Chemistry Dashboard: a community data resource for environmental chemistry
Williams, Antony J., Grulke, Christopher M., Edwards, Jeff, McEachran, Andrew D., Mansouri, Kamel, Baker, Nancy C., Patlewicz, Grace, Shah, Imran, Wambaugh, John F., Judson, Richard S., Richard, Ann M.
Published in Journal of cheminformatics (28.11.2017)
Published in Journal of cheminformatics (28.11.2017)
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Exploring DrugCentral: from molecular structures to clinical effects
Halip, Liliana, Avram, Sorin, Curpan, Ramona, Borota, Ana, Bora, Alina, Bologa, Cristian, Oprea, Tudor I.
Published in Journal of computer-aided molecular design (01.12.2023)
Published in Journal of computer-aided molecular design (01.12.2023)
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PubChem synonym filtering process using crowdsourcing
Kim, Sunghwan, Yu, Bo, Li, Qingliang, Bolton, Evan E.
Published in Journal of cheminformatics (16.06.2024)
Published in Journal of cheminformatics (16.06.2024)
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Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory
Huang, Ying, Rong, Chunying, Zhang, Ruiqin, Liu, Shubin
Published in Journal of molecular modeling (01.01.2017)
Published in Journal of molecular modeling (01.01.2017)
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CIME4R: Exploring iterative, AI-guided chemical reaction optimization campaigns in their parameter space
Humer, Christina, Nicholls, Rachel, Heberle, Henry, Heckmann, Moritz, Pühringer, Michael, Wolf, Thomas, Lübbesmeyer, Maximilian, Heinrich, Julian, Hillenbrand, Julius, Volpin, Giulio, Streit, Marc
Published in Journal of cheminformatics (10.05.2024)
Published in Journal of cheminformatics (10.05.2024)
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Chemical toxicity prediction based on semi-supervised learning and graph convolutional neural network
Chen, Jiarui, Si, Yain-Whar, Un, Chon-Wai, Siu, Shirley W. I.
Published in Journal of cheminformatics (27.11.2021)
Published in Journal of cheminformatics (27.11.2021)
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Understanding the relationship between preferential interactions of peptides in water-acetonitrile mixtures with protein-solvent contact surface area
Phougat, Monika, Sahni, Narinder Singh, Choudhury, Devapriya
Published in Journal of computer-aided molecular design (01.12.2024)
Published in Journal of computer-aided molecular design (01.12.2024)
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Implementation of an open chemistry knowledge base with a Semantic Wiki
Neidiger, Charlotte, Saier, Tarek, Kühn, Kai, Larignon, Victor, Färber, Michael, Bizzarri, Claudia, Šimek Tosino, Helena, Holzhauer, Laura, Erdmann, Michael, Nguyen, An, Harvey, Dean, Tremouilhac, Pierre, Kramer, Claudia, Hansch, Daniel, Schönle, Fabian, Alpin, Jana, Hartmann, Maximilian, Wagner, Jérome, Jung, Nicole, Bräse, Stefan
Published in Journal of cheminformatics (06.07.2025)
Published in Journal of cheminformatics (06.07.2025)
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Multifunctionalized graphene oxide@nanopolyaniline@zirconium silicate nanocomposite for rapid microwable removal of dyes
Mahmoud, Mohamed E., Amira, Mohamed F., Seleim, Seleim M., Nabil, Gehan M., Abouelanwar, Magda E.
Published in Journal of nanostructure in chemistry (01.12.2021)
Published in Journal of nanostructure in chemistry (01.12.2021)
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