Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression von Horvath, Dragos, Marcou, Gilles, Varnek, Alexandre, Kayastha, Shilva, de la Vega de León, Antonio, Bajorath, Jürgen

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Prediction of Compound Potency Changes in Matched Molecular Pairs Using Support Vector Regression von de la Vega de León, Antonio, Bajorath, Jürgen

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Compound Optimization through Data Set-Dependent Chemical Transformations von de la Vega de León, Antonio, Bajorath, Jürgen

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Amyloid binding and beyond: a new approach for Alzheimer's disease drug discovery targeting Aβo-PrP binding and downstream pathways von Grayson, James D, Baumgartner, Matthew P, Santos Souza, Cleide Dos, Dawes, Samuel J, El Idrissi, Imane Ghafir, Louth, Jennifer C, Stimpson, Sasha, Mead, Emma, Dunbar, Charlotte, Wolak, Joanna, Sharman, Gary, Evans, David, Zhuravleva, Anastasia, Roldan, Margarita Segovia, Colabufo, Nicola Antonio, Ning, Ke, Garwood, Claire, Thomas, James A, Partridge, Benjamin M, de la Vega de Leon, Antonio, Gillet, Valerie J, Rauter, Amélia P, Chen, Beining

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Identification of a series of hair-cell MET channel blockers that protect against aminoglycoside-induced ototoxicity von Kenyon, Emma J., Kirkwood, Nerissa K., Kitcher, Sian R., Goodyear, Richard J., Derudas, Marco, Cantillon, Daire M., Baxendale, Sarah, de Leon, Antonio de la Vega, Mahieu, Virginia N., Osgood, Richard T., Wilson, Charlotte Donald, Bull, James C., Waddell, Simon J., Whitfield, Tanya T., Ward, Simon E., Kros, Corne J., Richardson, Guy P.

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Effect of missing data on multitask prediction methods von de la Vega de León, Antonio, Chen, Beining, Gillet, Valerie J.

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Monitoring the Progression of Structure–Activity Relationship Information during Lead Optimization von Shanmugasundaram, Veerabahu, Zhang, Liying, Kayastha, Shilva, de la Vega de León, Antonio, Dimova, Dilyana, Bajorath, Jürgen

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A screen of pharmacologically active compounds to identify modulators of the Adgrg6/Gpr126 signalling pathway in zebrafish embryos von Asad, Anzar, Shahidan, Nahal O, de la Vega de León, Antonio, Wiggin, Giselle R, Whitfield, Tanya T, Baxendale, Sarah

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Identification of compounds that rescue otic and myelination defects in the zebrafish adgrg6 ( gpr126 ) mutant von Diamantopoulou, Elvira, Baxendale, Sarah, de la Vega de León, Antonio, Asad, Anzar, Holdsworth, Celia J, Abbas, Leila, Gillet, Valerie J, Wiggin, Giselle R, Whitfield, Tanya T

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Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction von Walter, Moritz, Allen, Luke N., de la Vega de León, Antonio, Webb, Samuel J., Gillet, Valerie J.

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Systematic Identification of Matching Molecular Series and Mapping of Screening Hits von de la Vega de León, Antonio, Hu, Ye, Bajorath, Jürgen

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Predicting bioactive conformations and binding modes of macrocycles von Anighoro, Andrew, de la Vega de León, Antonio, Bajorath, Jürgen

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Matched molecular pairs derived by retrosynthetic fragmentation von de la Vega de León, Antonio, Bajorath, Jürgen

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Amyloid binding and beyond: a new approach for Alzheimer's disease drug discovery targeting Aβo–PrPC binding and downstream pathways von Grayson, James D, Baumgartner, Matthew P, Cleide Dos Santos Souza, Dawes, Samuel J, Imane Ghafir El Idrissi, Louth, Jennifer C, Stimpson, Sasha, Mead, Emma, Dunbar, Charlotte, Wolak, Joanna, Sharman, Gary, Evans, David, Zhuravleva, Anastasia, Segovia Roldan, Margarita, Colabufo, Nicola Antonio, Ke Ning, Garwood, Claire, Thomas, James A, Partridge, Benjamin M, Antonio de la Vega de Leon, Gillet, Valerie J, Rauter, Amélia P, Chen, Beining

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Chemical space visualization: transforming multidimensional chemical spaces into similarity-based molecular networks von de la Vega de León, Antonio, Bajorath, Jürgen

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Design of a Three-Dimensional Multitarget Activity Landscape von de la Vega de León, Antonio, Bajorath, Jürgen

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Visualization of multi-property landscapes for compound selection and optimization von de la Vega de León, Antonio, Kayastha, Shilva, Dimova, Dilyana, Schultz, Thomas, Bajorath, Jürgen

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Formation of Activity Cliffs Is Accompanied by Systematic Increases in Ligand Efficiency from Lowly to Highly Potent Compounds von de la Vega de León, Antonio, Bajorath, Jürgen

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Design of chemical space networks incorporating compound distance relationships [version 1; peer review: 2 approved] von de la Vega de León, Antonio, Bajorath, Jürgen

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Target-based analysis of ionization states of bioactive compounds von Kayastha, Shilva, de la Vega de León, Antonio, Dimova, Dilyana, Bajorath, Jürgen

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