Inductive transfer learning for molecular activity prediction: Next-Gen QSAR Models with MolPMoFiT von Li, Xinhao, Fourches, Denis

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Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research von Fourches, Denis, Muratov, Eugene, Tropsha, Alexander

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QSAR without borders von Muratov, Eugene N, Bajorath, Jürgen, Sheridan, Robert P, Tetko, Igor V, Filimonov, Dmitry, Poroikov, Vladimir, Oprea, Tudor I, Baskin, Igor I, Varnek, Alexandre, Roitberg, Adrian, Isayev, Olexandr, Curtalolo, Stefano, Fourches, Denis, Cohen, Yoram, Aspuru-Guzik, Alan, Winkler, David A, Agrafiotis, Dimitris, Cherkasov, Artem, Tropsha, Alexander

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RealityConvert: a tool for preparing 3D models of biochemical structures for augmented and virtual reality von Borrel, Alexandre, Fourches, Denis

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Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints von Isayev, Olexandr, Fourches, Denis, Muratov, Eugene N, Oses, Corey, Rasch, Kevin, Tropsha, Alexander, Curtarolo, Stefano

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Quantitative Nanostructure−Activity Relationship Modeling von Fourches, Denis, Pu, Dongqiuye, Tassa, Carlos, Weissleder, Ralph, Shaw, Stanley Y, Mumper, Russell J, Tropsha, Alexander

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CERAPP: Collaborative Estrogen Receptor Activity Prediction Project von Mansouri, Kamel, Abdelaziz, Ahmed, Rybacka, Aleksandra, Roncaglioni, Alessandra, Tropsha, Alexander, Varnek, Alexandre, Zakharov, Alexey, Worth, Andrew, Richard, Ann M, Grulke, Christopher M, Trisciuzzi, Daniela, Fourches, Denis, Horvath, Dragos, Benfenati, Emilio, Muratov, Eugene, Wedebye, Eva Bay, Grisoni, Francesca, Mangiatordi, Giuseppe F, Incisivo, Giuseppina M, Hong, Huixiao, Ng, Hui W, Tetko, Igor V, Balabin, Ilya, Kancherla, Jayaram, Shen, Jie, Burton, Julien, Nicklaus, Marc, Cassotti, Matteo, Nikolov, Nikolai G, Nicolotti, Orazio, Andersson, Patrik L, Zang, Qingda, Politi, Regina, Beger, Richard D, Todeschini, Roberto, Huang, Ruili, Farag, Sherif, Rosenberg, Sine A, Slavov, Svetoslav, Hu, Xin, Judson, Richard S

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Comprehensive characterization of the Published Kinase Inhibitor Set von Elkins, Jonathan M, Fedele, Vita, Szklarz, Marta, Abdul Azeez, Kamal R, Salah, Eidarus, Mikolajczyk, Jowita, Romanov, Sergei, Sepetov, Nikolai, Huang, Xi-Ping, Roth, Bryan L, Al Haj Zen, Ayman, Fourches, Denis, Muratov, Eugene, Tropsha, Alex, Morris, Joel, Teicher, Beverly A, Kunkel, Mark, Polley, Eric, Lackey, Karen E, Atkinson, Francis L, Overington, John P, Bamborough, Paul, Müller, Susanne, Price, Daniel J, Willson, Timothy M, Drewry, David H, Knapp, Stefan, Zuercher, William J

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Ion mobility spectrometry and the omics: Distinguishing isomers, molecular classes and contaminant ions in complex samples von Burnum-Johnson, Kristin E., Zheng, Xueyun, Dodds, James N., Ash, Jeremy, Fourches, Denis, Nicora, Carrie D., Wendler, Jason P., Metz, Thomas O., Waters, Katrina M., Jansson, Janet K., Smith, Richard D., Baker, Erin S.

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SMILES Pair Encoding: A Data-Driven Substructure Tokenization Algorithm for Deep Learning von Li, Xinhao, Fourches, Denis

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Pred-hERG: A Novel web-Accessible Computational Tool for Predicting Cardiac Toxicity von Braga, Rodolpho C., Alves, Vinicius M., Silva, Meryck F. B., Muratov, Eugene, Fourches, Denis, Lião, Luciano M., Tropsha, Alexander, Andrade, Carolina H.

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Predicting Drug-Induced Hepatotoxicity Using QSAR and Toxicogenomics Approaches von Low, Yen, Uehara, Takeki, Minowa, Yohsuke, Yamada, Hiroshi, Ohno, Yasuo, Urushidani, Tetsuro, Sedykh, Alexander, Muratov, Eugene, Kuz’min, Viktor, Fourches, Denis, Zhu, Hao, Rusyn, Ivan, Tropsha, Alexander

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Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection von Tetko, Igor V, Sushko, Iurii, Pandey, Anil Kumar, Zhu, Hao, Tropsha, Alexander, Papa, Ester, Öberg, Tomas, Todeschini, Roberto, Fourches, Denis, Varnek, Alexandre

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Alarms about structural alerts von Alves, Vinicius M, Muratov, Eugene N, Capuzzi, Stephen J, Politi, Regina, Low, Yen, Braga, Rodolpho C, Zakharov, Alexey V, Sedykh, Alexander, Mokshyna, Elena, Farag, Sherif, Andrade, Carolina H, Kuz'min, Victor E, Fourches, Denis, Tropsha, Alexander

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SIME: synthetic insight-based macrolide enumerator to generate the V1B library of 1 billion macrolides von Zin, Phyo Phyo Kyaw, Williams, Gavin, Fourches, Denis

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Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories von Ash, Jeremy, Fourches, Denis

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Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis von Zhu, Hao, Tropsha, Alexander, Fourches, Denis, Varnek, Alexandre, Papa, Ester, Gramatica, Paola, Öberg, Tomas, Dao, Phuong, Cherkasov, Artem, Tetko, Igor V

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Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization von Alves, Vinicius M., Muratov, Eugene, Fourches, Denis, Strickland, Judy, Kleinstreuer, Nicole, Andrade, Carolina H., Tropsha, Alexander

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Target-Specific Native/Decoy Pose Classifier Improves the Accuracy of Ligand Ranking in the CSAR 2013 Benchmark von Fourches, Denis, Politi, Regina, Tropsha, Alexander

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Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set von Sushko, Iurii, Novotarskyi, Sergii, Körner, Robert, Pandey, Anil Kumar, Cherkasov, Artem, Li, Jiazhong, Gramatica, Paola, Hansen, Katja, Schroeter, Timon, Müller, Klaus-Robert, Xi, Lili, Liu, Huanxiang, Yao, Xiaojun, Öberg, Tomas, Hormozdiari, Farhad, Dao, Phuong, Sahinalp, Cenk, Todeschini, Roberto, Polishchuk, Pavel, Artemenko, Anatoliy, Kuz’min, Victor, Martin, Todd M, Young, Douglas M, Fourches, Denis, Muratov, Eugene, Tropsha, Alexander, Baskin, Igor, Horvath, Dragos, Marcou, Gilles, Muller, Christophe, Varnek, Alexander, Prokopenko, Volodymyr V, Tetko, Igor V

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