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Prediction of the tautomer stability and acidity of phenacylpyridines in aqueous solution
Cedillo, Andrés, Kvedaravičiūtė, Sonata, Aidas, Kęstutis
Published in Theoretical chemistry accounts (01.03.2020)
Published in Theoretical chemistry accounts (01.03.2020)
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Exploration of superhalogen nature of Pt(CN)n complexes (n = 1–6) and their abilities to form supersalts and superacids: a DFT–D3 study
Rasheed, Tabish, Siddiqui, Shamoon Ahmad, Kargeti, Ankit, Shukla, Dharmesh Vikram, Singh, Vijay, Pandey, Anoop Kumar
Published in Structural chemistry (01.12.2021)
Published in Structural chemistry (01.12.2021)
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Metal cyamelurates: structural diversity caused by kinetic and thermodynamic controls
Isbjakowa, Albina S., Chernyshev, Vladimir V., Tafeenko, Victor A., Aslanov, Leonid A.
Published in Structural chemistry (01.10.2021)
Published in Structural chemistry (01.10.2021)
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Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease
Bray, Simon, Dudgeon, Tim, Skyner, Rachael, Backofen, Rolf, Grüning, Björn, von Delft, Frank
Published in Journal of cheminformatics (12.04.2022)
Published in Journal of cheminformatics (12.04.2022)
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ChemTables: a dataset for semantic classification on tables in chemical patents
Zhai, Zenan, Druckenbrodt, Christian, Thorne, Camilo, Akhondi, Saber A., Nguyen, Dat Quoc, Cohn, Trevor, Verspoor, Karin
Published in Journal of cheminformatics (11.12.2021)
Published in Journal of cheminformatics (11.12.2021)
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Spectral clustering of combinatorial fullerene isomers based on their facet graph structure
Bille, Artur, Buchstaber, Victor, Spodarev, Evgeny
Published in Journal of mathematical chemistry (01.01.2021)
Published in Journal of mathematical chemistry (01.01.2021)
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QM/MM study of the conversion of biliverdin into verdoheme by heme oxygenase
Alavi, Fatemeh Sadat, Zahedi, Mansour, Safari, Nasser, Ryde, Ulf
Published in Theoretical chemistry accounts (01.05.2019)
Published in Theoretical chemistry accounts (01.05.2019)
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Stability of dioctahedral 2:1 phyllosilicate edge structures based on pyrophyllite models
Lavikainen, Lasse P., Hirvi, Janne T., Kasa, Seppo, Schatz, Timothy, Pakkanen, Tapani A.
Published in Theoretical chemistry accounts (01.09.2015)
Published in Theoretical chemistry accounts (01.09.2015)
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Quantum mechanistic study of furan and 2-methylfuran hydrodeoxygenation on molybdenum and tungsten sulfide clusters
Kanhounnon, Wilfried G., Kuevi, Urbain A., Kpotin, Gaston A., Koudjina, Simplice, Houngue, Alice Kpota, Atohoun, Guy Y. S., Mensah, Jean-Baptiste, Badawi, Michael
Published in Journal of molecular modeling (01.08.2019)
Published in Journal of molecular modeling (01.08.2019)
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Annotation and detection of drug effects in text for pharmacovigilance
Thompson, Paul, Daikou, Sophia, Ueno, Kenju, Batista-Navarro, Riza, Tsujii, Jun’ichi, Ananiadou, Sophia
Published in Journal of cheminformatics (13.08.2018)
Published in Journal of cheminformatics (13.08.2018)
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Nonclinical Features in Predictive Modeling of Cardiovascular Diseases: A Machine Learning Approach
Sajid, Mirza Rizwan, Muhammad, Noryanti, Zakaria, Roslinazairimah, Shahbaz, Ahmad, Bukhari, Syed Ahmad Chan, Kadry, Seifedine, Suresh, A.
Published in Interdisciplinary sciences : computational life sciences (01.06.2021)
Published in Interdisciplinary sciences : computational life sciences (01.06.2021)
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Identification of potential Zika virus NS2B-NS3 protease inhibitors via docking, molecular dynamics and consensus scoring-based virtual screening
Bowen, Lucy R., Li, Dennis J., Nola, Derek T., Anderson, Marc O., Heying, Michael, Groves, Adam T., Eagon, Scott
Published in Journal of molecular modeling (01.07.2019)
Published in Journal of molecular modeling (01.07.2019)
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Pathogenic Factors Identification of Brain Imaging and Gene in Late Mild Cognitive Impairment
Bi, Xia-an, Li, Lou, Xu, Ruihui, Xing, Zhaoxu
Published in Interdisciplinary sciences : computational life sciences (01.09.2021)
Published in Interdisciplinary sciences : computational life sciences (01.09.2021)
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