Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors von Beroza, Paul, Crawford, James J., Ganichkin, Oleg, Gendelev, Leo, Harris, Seth F., Klein, Raphael, Miu, Anh, Steinbacher, Stefan, Klingler, Franca-Maria, Lemmen, Christian

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SAR by Space: Enriching Hit Sets from the Chemical Space von Klingler, Franca-Maria, Gastreich, Marcus, Grygorenko, Oleksandr O, Savych, Olena, Borysko, Petro, Griniukova, Anastasia, Gubina, Kateryna E, Lemmen, Christian, Moroz, Yurii S

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Similarity Searching and Scaffold Hopping in Synthetically Accessible Combinatorial Chemistry Spaces von Boehm, Markus, Wu, Tong-Ying, Claussen, Holger, Lemmen, Christian

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Computational methods for the structural alignment of molecules von Lemmen, C, Lengauer, T

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Comparison of Large Chemical Spaces von Lessel, Uta, Lemmen, Christian

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Combining crystallographic and binding affinity data towards a novel dataset of small molecule overlays von Hönig, Sophia M. N., Gutermuth, Torben, Ehrt, Christiane, Lemmen, Christian, Rarey, Matthias

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Analyzing structural features of proteins from deep‐sea organisms von Sieg, Jochen, Sandmeier, Chris Claudius, Lieske, Julia, Meents, Alke, Lemmen, Christian, Streit, Wolfgang R., Rarey, Matthias

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Small molecule superposition: A comprehensive overview on pose scoring of the latest methods von Hönig, Sophia M. N., Lemmen, Christian, Rarey, Matthias

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SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spaces von Hönig, Sophia M. N., Flachsenberg, Florian, Ehrt, Christiane, Neumann, Alexander, Schmidt, Robert, Lemmen, Christian, Rarey, Matthias

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Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function von Schneider, Nadine, Hindle, Sally, Lange, Gudrun, Klein, Robert, Albrecht, Jürgen, Briem, Hans, Beyer, Kristin, Claußen, Holger, Gastreich, Marcus, Lemmen, Christian, Rarey, Matthias

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Novel technologies for virtual screening von Lengauer, Thomas, Lemmen, Christian, Rarey, Matthias, Zimmermann, Marc

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FlexS:  A Method for Fast Flexible Ligand Superposition von Lemmen, Christian, Lengauer, Thomas, Klebe, Gerhard

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Active Learning with Support Vector Machines in the Drug Discovery Process von Warmuth, Manfred K, Liao, Jun, Rätsch, Gunnar, Mathieson, Michael, Putta, Santosh, Lemmen, Christian

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Accessing Open PHACTS: interactive exploration of compounds and targets from the semantic web von Stierand, Katrin, Harder, Tim, Wissler, Lothar, Lemmen, Christian, Rarey, Matthias

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The Internet as Scientific Knowledge Base: Navigating the Chem-Bio Space von Stierand, Katrin, Harder, Tim, Marek, Thomas, Hilbig, Matthias, Lemmen, Christian, Rarey, Matthias

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Second-generation de novo design: a view from a medicinal chemist perspective von Zaliani, Andrea, Boda, Krisztina, Seidel, Thomas, Herwig, Achim, Schwab, Christof H., Gasteiger, Johann, Claußen, Holger, Lemmen, Christian, Degen, Jörg, Pärn, Juri, Rarey, Matthias

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Discovery of Novel Histamine H4 and Serotonin Transporter Ligands Using the Topological Feature Tree Descriptor von Kiss, Róbert, Sándor, Márk, Gere, Anikó, Schmidt, Éva, Balogh, György T, Kiss, Béla, Molnár, László, Lemmen, Christian, Keserű, György M

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Time-efficient flexible superposition of medium-sized molecules von Lemmen, C, Lengauer, T

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A Novel Subshape Molecular Descriptor von Putta, Santosh, Eksterowicz, John, Lemmen, Christian, Stanton, Robert

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A Novel Shape-Feature Based Approach to Virtual Library Screening von Putta, Santosh, Lemmen, Christian, Beroza, Paul, Greene, Jonathan

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