Search Results - "Schwab, Christof"

The eTOX data-sharing project to advance in silico drug-induced toxicity prediction by Cases, Montserrat, Briggs, Katharine, Steger-Hartmann, Thomas, Pognan, François, Marc, Philippe, Kleinöder, Thomas, Schwab, Christof H, Pastor, Manuel, Wichard, Jörg, Sanz, Ferran

“…The high-quality in vivo preclinical safety data produced by the pharmaceutical industry during drug development, which follows numerous strict guidelines, are…”
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New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling by Yang, Chihae, Tarkhov, Aleksey, Marusczyk, Jörg, Bienfait, Bruno, Gasteiger, Johann, Kleinoeder, Thomas, Magdziarz, Tomasz, Sacher, Oliver, Schwab, Christof H, Schwoebel, Johannes, Terfloth, Lothar, Arvidson, Kirk, Richard, Ann, Worth, Andrew, Rathman, James

“…Chemotypes are a new approach for representing molecules, chemical substructures and patterns, reaction rules, and reactions. Chemotypes are capable of…”
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Inroads to predict in vivo toxicology-an introduction to the eTOX Project by Briggs, Katharine, Cases, Montserrat, Heard, David J, Pastor, Manuel, Pognan, François, Sanz, Ferran, Schwab, Christof H, Steger-Hartmann, Thomas, Sutter, Andreas, Watson, David K, Wichard, Jörg D

“…There is a widespread awareness that the wealth of preclinical toxicity data that the pharmaceutical industry has generated in recent decades is not exploited…”
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Conformations and 3D pharmacophore searching by Schwab, Christof H.

“…Several methods have been developed and published over the past years to generate sets of diverse and pharmacologically relevant conformations which can be…”
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Impact of Conformational Flexibility on Three-Dimensional Similarity Searching Using Correlation Vectors by Renner, Steffen, Schwab, Christof H, Gasteiger, Johann, Schneider, Gisbert

“…Many three-dimensional (3D) virtual screening concepts, like automated docking or pharmacophore searching, rely on the calculation of a “bioactive” or…”
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Integrative Modeling Strategies for Predicting Drug Toxicities at the eTOX Project by Sanz, Ferran, Carrió, Pau, López, Oriol, Capoferri, Luigi, Kooi, Derk P., Vermeulen, Nico P. E., Geerke, Daan P., Montanari, Floriane, Ecker, Gerhard F., Schwab, Christof H., Kleinöder, Thomas, Magdziarz, Tomasz, Pastor, Manuel

“…Early prediction of safety issues in drug development is at the same time highly desirable and highly challenging. Recent advances emphasize the importance of…”
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Second-generation de novo design: a view from a medicinal chemist perspective by Zaliani, Andrea, Boda, Krisztina, Seidel, Thomas, Herwig, Achim, Schwab, Christof H., Gasteiger, Johann, Claußen, Holger, Lemmen, Christian, Degen, Jörg, Pärn, Juri, Rarey, Matthias

“…For computational de novo design, a general retrospective validation work is a very challenging task. Here we propose a comprehensive workflow to de novo…”
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Quantifying intrinsic chemical reactivity of molecular structural features for protein binding and reactive toxicity, using the MOSES chemoinformatics system by Schwöbel, Johannes AH, Bienfait, Bruno, Gasteiger, Johann, Kleinöder, Thomas, Marusczyk, Jörg, Sacher, Oliver, Schwab, Christof H, Tarkhov, Aleksey, Terfloth, Lothar, Cronin, Mark TD

“…Doc number: O8…”
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Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information by Sushko, Iurii, Novotarskyi, Sergii, Körner, Robert, Pandey, Anil Kumar, Rupp, Matthias, Teetz, Wolfram, Brandmaier, Stefan, Abdelaziz, Ahmed, Prokopenko, Volodymyr V., Tanchuk, Vsevolod Y., Todeschini, Roberto, Varnek, Alexandre, Marcou, Gilles, Ertl, Peter, Potemkin, Vladimir, Grishina, Maria, Gasteiger, Johann, Schwab, Christof, Baskin, Igor I., Palyulin, Vladimir A., Radchenko, Eugene V., Welsh, William J., Kholodovych, Vladyslav, Chekmarev, Dmitriy, Cherkasov, Artem, Aires-de-Sousa, Joao, Zhang, Qing-You, Bender, Andreas, Nigsch, Florian, Patiny, Luc, Williams, Antony, Tkachenko, Valery, Tetko, Igor V.

“…The Online Chemical Modeling Environment is a web-based platform that aims to automate and simplify the typical steps required for QSAR modeling. The platform…”
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Supporting data-mining, read-across and chemical space analysis for toxicity data gap filling using the COSMOS database by Schwab, Christof, Yang, Chihae, Rathman, James, Mostrag-Szlichtyng, Aleksandra, Tarkhov, Aleksey, Liu, Jie, Madden, Judith, Bassan, Arianna, Fioravanzo, Elena, Cronin, Mark

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Toward establishing a standardized process and tool within the read-across workflow: A case study of agrochemicals for reproductive toxicity by Kovarich, Simona, Bienfait, Bruno, Ceriani, Lidia, Fioravanzo, Elena, Kleinoeder, Thomas, Marusczyk, Joerg, Mostrag, Aleksandra, Pavan, Manuela, Rathman, James, Sacher, Oliver, Schwab, Christof, Tarkhov, Aleksey, Yang, Chihae

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THERESA - a new reaction database-driven tool for stepwise retrosynthetic analysis by Schwab, Christof H, Bienfait, B, Gasteiger, J

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Molecular Modeling of Fullerene Dendrimers by Schönberger, Hubert, Schwab, Christof H., Hirsch, Andreas, Gasteiger>, Johann

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