Robust molecular representations for modelling and design derived from atomic partial charges von Finkelmann, A R, Göller, A H, Schneider, G

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Dihydroxythiophenes Are Novel Potent Inhibitors of Human Immunodeficiency Virus Integrase with a Diketo Acid-Like Pharmacophore von KEHLENBECK, S, BETZ, U, PEVZNER, V, SCHOHE-LOOP, R, TSUJISHITA, H, WELKER, R, KREUTER, J, RÜBSAMEN-WAIGMANN, H, DITTMER, F, BIRKMANN, A, FAST, B, GÖLLER, A. H, HENNINGER, K, LOWINGER, T, MARRERO, D, PAESSENS, A, PAULSEN, D

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Photophysics of Arylene and Heteroaryleneethinylenes von Birckner, E, Grummt, U.-W, Göller, A. H, Pautzsch, T, Egbe, D. A. M, Al-Higari, M, Klemm, E

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Robust molecular representations for modelling and design derived from atomic partial chargesElectronic supplementary information (ESI) available: Computational details, additional... von Finkelmann, A. R, Göller, A. H, Schneider, G

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Conformational Flexibility of Phycocyanobilin: An AM1 Semiempirical Study von Göller, Andreas H., Strehlow, Dietmar, Hermann, Gudrun

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Detailed energy decomposition of the rotational barrier in 2,2 ′-bipyridine: a density functional study von Göller, Andreas H., Grummt, Ulrich-Walter

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11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015 von Torda, AE, Evers, A, Matter, H, Shea, J-E, Van den Broek, K, Kuhn, H, Truszkowski, A, Fraaije, JH, Bulusu, KC, Bender, A, Yosipof, A, Senderowitz, H, Schulz, R, Zimmermann, MO, Ruff, M, Heidrich, J, Onlia, I, Kirchner, B, Volkamer, A, Rippmann, F, Fulle, S, Saleh, N, Haensele, E, Whitley, DC, Bureau, R, Sandmann, A, Lanig, H, Hoffgaard, F, Frach, R, Rauh, D, Kohlbacher, O, Bodnarchuk, MS, Ross, GA, Husch, T, Schütter, C, Korth, M, Mbaze, LM, Simoben, CV, Lifongo, LL, Judson, P, Pisaková, H, Petrov, A, Pervov, VS, Achenbach, J, Renner, G, Schram, J, Fourches, D, Ibezim, A, Mbah, CJ, Adikwu, UM, Nwodo, NJ, Nagy, S, Baker, D, Dubrucq, K, Ain, QU, Owen, RM, Omoto, K, Spiwok, V, Firth, M, Bojarski, AJ, Naß, A, Hennig, S, Sievers-Engler, A, Böckler, FM, Montanari, F, Ecker, GF, Grebner, C, Ulander, J, Tyrchan, C, Kramer, C, Strohfeldt, S, Horinek, D, Rupp, B, Lisurek, M, Kühne, R, Mathea, M, Mohamad-Zobir, SZ, Fu, X, Fan, T-P, Polokoff, M, Ihlenfeldt, WD, Pretzel, J, Alhalabi, Z, Fraczkiewicz, R, Clark, RD, Kos, A, Himmler, H-J, Sticht, H, Dahlgren, M, Lin, T, Krilov, G, Abel, R, Sherman, W, Schomburg, KT, Jäger, C, Wieczorek, V, Westerhoff, LM, Buchholz, M, Mittal, S, Schmidt, TJ

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Efficient Regioselective Synthesis of 6-Amino-5-benzoyl-1-Substituted 2(1H)-Pyridinones von Schirok, Hartmut, Alonso-Alija, Cristina, Benet-Buchholz, Jordi, Göller, Andreas H, Grosser, Rolf, Michels, Martin, Paulsen, Holger

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SAM1 semiempirical calculations on the mechanism of cytochrome P450 metabolism von Göller, A.H, Clark, T

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The Excited-State Chemistry of Phycocyanobilin: A Semiempirical Study von Göller, Andreas H., Strehlow, Dietmar, Hermann, Gudrun

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In Silico Prediction of Buffer Solubility Based on Quantum-Mechanical and HQSAR- and Topology-Based Descriptors von Göller, Andreas H, Hennemann, Matthias, Keldenich, Jörg, Clark, Timothy

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Predicting drug metabolism: experiment and/or computation? von Glen, RC, Kirchmair, J, Goller, AH, Lange, D, Kunze, J, Testa, B, Wilson, ID, Schneider, G

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Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures von Schmitz, Sarah, Seibert, Jakob, Ostermeir, Katja, Hansen, Andreas, Göller, Andreas H, Grimme, Stefan

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Limitations of the sum-over-states approach to second-order hyperpolarizabilities: para -nitroaniline and all- trans -1,3,5,7-octatetraene von Göller, Andreas H., Erhardt, Stefan, Grummt, Ulrich-Walter

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Prediction of Oral Bioavailability in Rats: Transferring Insights from in Vitro Correlations to (Deep) Machine Learning Models Using in Silico Model Outputs and Chemical Structure... von Schneckener, Sebastian, Grimbs, Sergio, Hey, Jessica, Menz, Stephan, Osmers, Maren, Schaper, Steffen, Hillisch, Alexander, Göller, Andreas H

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Bayer’s in silico ADMET platform: a journey of machine learning over the past two decades von Göller, Andreas H., Kuhnke, Lara, Montanari, Floriane, Bonin, Anne, Schneckener, Sebastian, ter Laak, Antonius, Wichard, Jörg, Lobell, Mario, Hillisch, Alexander

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Predicting drug metabolism: experiment and/or computation? von Kirchmair, Johannes, Göller, Andreas H., Lang, Dieter, Kunze, Jens, Testa, Bernard, Wilson, Ian D., Glen, Robert C., Schneider, Gisbert

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Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation von Göller, Andreas H.

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Mechanistic Reactivity Descriptors for the Prediction of Ames Mutagenicity of Primary Aromatic Amines von Kuhnke, Lara, ter Laak, Antonius, Göller, Andreas H

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Reliable and Performant Identification of Low-Energy Conformers in the Gas Phase and Water von Cavasin, Anna Theresa, Hillisch, Alexander, Uellendahl, Felix, Schneckener, Sebastian, Göller, Andreas H

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