个人简介

Gisbert Schneider has been Professor of Computer-Assisted Drug Design at the Institute of Pharmaceutical Sciences in the Department of Chemistry and Applied Biosciences since 2010. He was born in Fulda, Germany, in 1965. He completed his degree in biochemistry at the Freie Universitaet Berlin (Free University of Berlin), Germany, in 1991 and also studied medicine and computer science. He completed a doctorate at the Freie Universitaet Berlin in 1994 before working as a postdoc at Benjamin Franklin University Hospital in Berlin under various researchers until 1997. He then spent five years working as a scientific specialist in industrial research at Hoffmann – La Roche Ltd. In 2000, he became a professor at the University of Freiburg, Germany. From 2002 to 2009, Gisbert Schneider worked as a full professor at the Goethe University in Frankfurt, Germany, for the Beilstein Endowed Chair for Chemistry and Bioinformatics

研究领域

Computer-Assisted Drug Design

Gisbert Schneider's research activities focus on the development of methods for virtual screening, molecular de novo design and adaptive autonomous systems in drug research.

近期论文

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2016 Rodrigues, T., Reker, D., Schneider, P. and Schneider, G. (2016) Counting on natural products for drug design. Nature Chem. 8, 531–542. Friedrich, L., Rodrigues, T., C. S. Neuhaus, Schneider, P. and Schneider, G. (2016) From complex natural products to simple synthetic mimetics by computational de novo design. Angew. Chem. Int. Ed. 55, 6789–6792. Schneider, P. and Schneider, G. (2016) De novo design at the edge of chaos. J. Med. Chem. 59, 4077–4086. Schneider, P., Röthlisberger, M., Reker, D. and Schneider, G. (2016) Spotting and designing promiscuous ligands for drug discovery. Chem. Commun. 52, 1135–1138. Gawehn, E., Hiss, J. A. and Schneider, G. (2016) Deep learning in drug discovery. Mol. Inf., 35, 3–14. Schneider, G., Reker, D., Chen, T., Schneider, P. and Altmann, K.-H. (2016) De-orphaning the macromolecular targets of the natural anticancer compound doliculide. Angew. Chem. Int. Ed. 55, 12408–12411. Finkelmann, A. R., Göller, A. H. and Schneider, G. (2016) Robust molecular representations for modelling and design derived from atomic partial charges. Chem. Commun. 52, 681–684. Reker, D., Schneider, P. and Schneider, G. (2016) Multi-objective active machine learning rapidly improves structure-activity models and reveals new protein-protein interaction inhibitors. Chem. Sci. 7, 3919–3927. Gabernet, G., Müller, A. T., Hiss, J. A. and Schneider, G. (2016) Membranolytic anticancer compounds. Med. Chem. Commun., accepted. Button, A. L., Hiss, J. A., Schneider, P. and Schneider, G. (2016) Scoring of de novo designed chemical entities by macromolecular target prediction. Mol. Inf., accepted. Grisoni, F., Reker, D., Schneider, P., Friedrich, L., Consonni, V., Todeschini, R., Koeberle, A., Werz, O. and Schneider, G. (2016) Matrix-based molecular descriptors for prospective virtual compound screening. Mol. Inf., accepted. Schneider, P., Müller, A. T., Gabernet, G., Button, A. L., Posselt, G., Wessler, S., Hiss, J. A. and Schneider, G. (2016) Hybrid network model for "deep learning" of chemical data: Application to antimicrobial peptides. Mol. Inf., accepted. Müller, A. T., Kaymaz, A. C., Gabernet, G., Posselt, G., Wessler, S., Hiss, J. A. and Schneider, G. (2016) Sparse neural network models of antimicrobial peptide-activity relationships. Mol. Inf., accepted. Bieler, M., Reutlinger, M., Rodrigues, T., Schneider, P., Kriegl, J. M. and Schneider, G. (2016) Designing multi-target compound libraries with Gaussian process models. Mol. Inf. 35, 192–198. Schmidt, T. P., Perna, A. M., Fugmann, T., Böhm, M., Hiss, J. A., Haller, S., Götz, C., Tegtmeyer, N., Hoy, B., Rau, T. T., Neri, D., Backert, S., Schneider, G. and Wessler, S. (2016) Identification of E-cadherin signature motifs functioning as cleavage sites for Helicobacter pylori. Sci. Rep. 6, 23264. Tegtmeyer, N., Moodley, Y., Yamaoka, Y., Ramona Pernitzsch, S., Schmidt, V., Rivas Traverso, F., Schmidt, T. P., Rad, R., Guan Yeoh, K., Bow, H., Torres, J., Gerhard, M., Schneider, G., Wessler, S. and Backert, S. (2016) Characterization of worldwide Helicobacter pylori strains reveals genetic conservation and essentiality of serine protease HtrA. Mol. Microbiol. 99, 925–944. Schmidt, T. P., Götz, C., Huemer, M., Schneider, G. and Wessler, S. (2016) Clacium binding protects E-cadherin from cleavage by Helicobacter pylori HtrA. Gut Pathogens 8, 29. Lüthi, H. P., Heinen, S., Schneider, G., Glöss, A., Brändle, M. P., King, R. A., Pyzer-Knapp, E., Alharbi, F. H. and Kais, S. (2015) The quantum chemical search for novel materials and the issue of data processing: The InfoMol Project. J. Comput. Chem. 15, 65–73. Schneider, G. and Schneider, P. (2016) Coping with complexity in ligand-based de novo design. In: Frontiers in Molecular Design and Chemical Information Science (Bajorath, J.; ed.), ACS Publications, pp. 143–158. Edited volume: Schneider, G., Funatsu, K., Okuno, J. and Winkler, D. (eds) Special Issue: De Novo Drug Design. Mol. Inf. 35:11 (2016). 2015 Kirchmair, J., Göller, A. H., Lang, D., Kunze, J., Testa, B., Wilson, I. D., Glen, R. D. and Schneider, G. (2015) Predicting drug metabolism: Experiment and/or computation? Nature Rev. Drug Discov. 14, 387–404. Reker, D. and Schneider, G. (2015) Active learning strategies in computer-assisted drug discovery. Drug Discovery Today 20, 458–465. Rodrigues, T., Reker, D., Welin, M., Caldera, M., Brunner, C., Gabernet, G., Schneider, P., Walse, B. and Schneider, G. (2015) De novo fragment design for drug discovery and chemical biology. Angew. Chem. Int. Ed. 54, 15079–15083. Rodrigues, T., Reker, D., Kunze, J., Schneider, P. and Schneider, G. (2015) Revealing the macromolecular targets of fragment-like natural products. Angew. Chem. Int. Ed. 54, 10662–10666. Lin, Y.-C., Lim, Y. F., Russo, E., Schneider, P., Bolliger, L., Edenharter, A., Altmann, K.-H., Halin, C., Hiss, J. A. and Schneider, G. (2015) Multidimensional design of anticancer peptides. Angew. Chem. Int. Ed. 54, 10370–10374. Rodrigues, T., Hauser, N., Reker, D., Reutlinger, M., Wunderlin, T., Hamon, J., Koch, G. and Schneider, G. (2015) Multidimensional de novo design reveals 5-HT2B receptor-selective ligands. Angew. Chem. Int. Ed. 54, 1551–1555. Perna, A. M., Rodrigues, T., Schmidt, T. P., Böhm, M., Stutz, K., Reker, D., Pfeiffer, B., Altmann, K.-H., Backert, S., Wessler, S. and Schneider, G. (2015) Fragment-based de novo design reveals a small molecule inhibitor of Helicobacter pylori HtrA. Angew. Chem. Int. Ed. 54, 10244–10248. Rodrigues, T., Lin, Y.-C., Hartenfeller, M., Renner, S., Lim, Y. F. and Schneider, G. (2015) Repurposing de novo designed entities reveals phosphodiesterase 3B and cathepsin L modulators. Chem. Commun. 51, 7478–7481. Miyao, T., Reker, D., Schneider, P., Funatsu, K. and Schneider, G. (2015) Chemography of natural product space. Planta Med. 81, 429–435. Hiss, J. A., Stutz, K., Posselt, G., Wessler, S. and Schneider, G. (2015) Attractors in sequence space: Peptide morphing by directed simulated evolution. Mol. Inf. 34, 709–714. Kumar, K. S., Pillong, M., Kunze, J., Burghardt, I., Weller, M., Grotzer, M., Schneider, G. and Baumgartner, M. (2015) Computer-assisted quantification of motile and invasive capabilities of cancer cells. Sci. Rep. 5, 15338. Thelemann, J., Illarinov, B., Barylyuk, K., Geist, J., Kirchmair, J., Schneider, P., Anthore, L., Root, K., Trapp, N., Bacher, A., Witschel, M., Zenobi, R., Fischer, M., Schneider, G. and Diederich, F. (2015) Aryl bis-sulfonamide inhibitors for IspF from Arabidopsis thaliana and Plasmodium falciparum. ChemMedChem 10, 2090–2098. Lanig, H., Reisen, F., Whitley, D., Schneider, G., Banting, L. and Clark, T. (2015) In silico adoption of an orphan nuclear receptor NR4A1. PLoS ONE 10, e0135246. Henkel, A., Tausch, L., Pillong, M., Jauch, J., Karas, M., Schneider, G. and Werz, O. (2015) Boswellic acids target the human immune system-modulating antimicrobial peptide LL-37. Pharmacol. Res. 102, 53–60. Flesch, D., Gabler, M., Lill, A., Carrasco Gomez, R., Steri, R., Schneider, G., Stark, H., Schubert-Zsilavecz, M. and Merk, D. (2015) Fragmentation of GW4064 led to a highly potent farnesoid X receptor agonist with improved drug-like properties. Biooorg. Med. Chem. 23, 3490–3498. Sabiani, S., Geppert, T., Engelbrecht, C., Kowarz, E., Schneider, G. and Marschalek, R. (2015) Unraveling the activation mechanism of Taspase1 which controls the oncogenic AF4-MLL fusion protein. EBioMedicine 5, 386–395. Schneider, G. and Schneider, P. (2015) Inferring associations between macromolecular drug targets by self-organizing pharmacophore fingerprints. CICSJ Bulletin 33, 2–5. Rodrigues, T. and Schneider, G. (2015) In silico screening: Hit finding from database mining. In: The Practice of Medicinal Chemistry (Wermuth, C.G., Aldous, D., Raboisson, P., Rognan, D.; eds) Academic Press, Burlington MA, pp 141–162. 2014 Reker, D., Perna, A. M., Rodrigues, T., Schneider, P., Reutlinger, M., Mönch, B., Koeberle, A., Lamers, C., Gabler, M., Steinmetz, H., Müller, R., Schubert-Zsilavecz, M., Werz, O. and Schneider, G. (2014) Revealing the macromolecular targets of complex natural products. Nature Chem. 6, 1072–1078. Reker, D., Rodrigues, T., Schneider, P. and Schneider, G. (2014) Identifying the macromolecular targets of de novo designed chemical entities through self-organizing map consensus. Proc. Natl. Acad. Sci. USA 111, 4067–4072. Reutlinger, M., Rodrigues, T., Schneider, P. and Schneider, G. (2014) Multi-objective molecular de novo design by adaptive fragment prioritization. Angew. Chem. Int. Ed. 53, 4244–4248. Reutlinger, M., Rodrigues, T., Schneider, P. and Schneider, G. (2014) Combining on-chip synthesis of a focused combinatorial library with in silico target prediction reveals imidazopyridine GPCR ligands. Angew. Chem. Int. Ed. 53, 582–585. Rodrigues, T., Schneider, P. and Schneider, G. (2014) Accessing new chemical entities through microfluidic technology. Angew. Chem. Int. Ed. 53, 5750–5758. Reker, D., Seet, M., Pillong, M., Kock, C. P., Schneider, P., Witschel, M. C., Rottmann, M., Freymond, C., Brun, R., Schweizer, B., Illarionov, B., Bacher, A., Fischer, M., Diederich, F. and Schneider, G. (2014) Deorphaning pyrrolopyrazines as potent multi-target antimalarial agents. Angew. Chem. Int. Ed., 53, 7079–7084. Perna, A. M., Reisen, F., Schmidt, T., Geppert, T., Pillong, M., Weisel, M., Hoy, B., Simister, P. C., Feller, S., Wessler, S. and Schneider, G. (2014) Inhibiting Helicobacter pylori HtrA protease by addressing a computationally predicted allosteric ligand binding site. Chem. Sci. 5, 3583–3583. Kunze, J., Todoroff, N., Schneider, P., Rodrigues, T., Geppert, T., Reisen, F., Schreuder, H., Saas, J., Hessler, G., Baringhaus, K.-H. and Schneider, G. (2014) Targeting dynamic pockets of HIV-1 protease by structure-based computational screening for allosteric inhibitors. J. Chem. Inf. Model. 54, 987–991. Todoroff, N., Kunze, J., Schreuder, H., Hessler, G., Baringhaus, K.-H. and Schneider, G. (2014) Fractal dimensions of macromolecular structures. Mol. Inf. 33, 588–596. Lin, Y.-C., Hiss, J. A., Schneider, P., Thelesklaf, P., Lim, Y. F., Pillong, M., Koehler, F. M., Dittrich, P., Halin, C., Wessler, S. and Schneider, G. (2014) Piloting the membrane-lytic activities of peptides by a self-organizing map. ChemBioChem 15, 2225–2231. Rupp, M., Bauer, M. R., Wilcken, R., Lange, A., Reutlinger, M., Boeckler, F. M. and Schneider, G. (2014) Machine learning estimates of natural product conformational energies. PLoS Comput. Biol. 10, e1003400. Hiss, J. A., Reutlinger, M., Koch, C. P., Perna, A. M., Schneider, P., Rodrigues, T., Haller, S., Folkers, G., Weber, L., Baleeiro, R. B., Walden, P., Wrede, P. and Schneider, G. (2014) Combinatorial chemistry by ant colony optimization. Future Med. Chem. 6, 267–280. Rodrigues, T. and Schneider, G. (2014) Flashback forward: Reaction-driven de novo design of bioactive compounds. Synlett 25, 170–178. Persch, E., Bryson, S., Todoroff, N. K., Eberle, C., Thelemann, J., Dirdjaja, N., Kaiser, M., Weber, M., Derbani, H., Brun, R., Schneider, G., Pai, E. F., Krauth-Siegel, R. L. and Diederich, F. (2014) Binding to large enzyme pockets: Small-molecule inhibitors of trypanothione reductase. ChemMedChem 9, 1880–1891. Merk, D., Gabler, M., Carrasco-Gomez, R., Flesch, D., Hanke, T., Kaiser, A., Lamers, C., Werz, O., Schneider, G. and Schubert-Zsilavecz, M. (2014) Anthranilic acid derivatives as partial farnesoid X receptor agonists. Bioorg. Med. Chem. 22, 2447–2460. Hanke, T., Lamers, C., Carrasco Gomez, R., Schneider, G., Werz, O. and Schubert-Zslilavecz, M. (2014) Identification of pirinixic acid derivatives veraing a 2-aminothiazole moiety combines dual PPARα/γ activation and dual 5-LO/mPGES-1 inhibition. Bioorg. Med. Chem. Lett. 24, 3757–3763. Merk, D., Lamers, C., Ahmad, K., Carrasco-Gomez, R., Schneider, G., Steinhilber, D. and Schubert-Zsilavecz, M. (2014) Extending the structure-activity relationship of anthranilic acid derivatives as farnesoid X receptor modulators - Development of a highly potent partial farnesoid X receptor agonist. J. Med. Chem. 57, 8035–8055. Carrasco-Gomez, R., Keppner, S., Hieke, M., Lange, L., Schneider, G., Schubert-Zsilavecz, M., Proschak, E. and Spänkuch, B. (2014) Vanillin-derived antiproliferative compounds influence Plk1 activity. Bioorg. Med. Chem. Lett. 24, 5063–5069. Schneider, G., Reker, D., Rodrigues, T. and Schneider, P. (2014) Coping with polypharmacology by computational medicinal chemistry. Chimia 68, 648–653. Schneider, G. (2014) Future de novo drug design. Mol. Inf. 33, 397–402. Schneider, G. (2014) Breaking the data barrier in computational medicinal chemistry. Future Med. Chem. 6, 1–2. Schneider, G. (2014) Medicines of the future. Sci. Technol. 2, 146–147. Reisen, F. and Schneider, G. (2014) Computational analysis of ligand binding pockets. In: Computational Chemogenomics (S. Chong, E. Jacoby, eds), Pan Stanford Publishing, Singapore, pp. 141–170. Koch, C. P., Reutlinger, M., Todoroff, N., Schneider, P. and Schneider, G. (2014) CATS for scaffold-hopping in medicinal chemistry. In: Scaffold-Hopping in Medicinal Chemistry (N. Brown, ed.), Wiley-VCH, Weinheim, pp. 119–130. Edited volume: Schneider, G. (ed.) Special focus issue, Computational Medicinal Chemistry. Future Med. Chem. 6:3 (2014).