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11th German Conference on Chemoinformatics (GCC 2015)

Article scientifique 2016 Anglais

Résumé

This presentation will describe how structural biology, molecular pharmacology, and medicinal chemistry studies can be combined with molecular modeling and chemoinformatics analyses for a more accurate description and prediction of structural determinants of protein-ligand binding, functional activity, and selectivity. The challenges and possibilities of structural chemogenomics studies will be discussed, including the integration of large volumes of heterogeneous pharmacological and chemical data for different protein targets and the development of structure-based virtual screening and computer-aided drug design approaches to discover novel small molecule ligands with well defined functional activity and protein selectivity profiles. The potential of molecular dynamics simulation methods to complement hybrid structural biology studies will be demonstrated for the investigation the mechanisms of conformational selection and protein-ligand binding kinetics. In the final part of the presentation structural protein-ligand interaction databases will be described that link structure-based protein-ligand interaction maps to protein ligand topology and can be used as structural chemogenomics tools to navigate medicinal chemistry space.

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Fechner, U., Graaf, C., Torda, A., Güssregen, S., Evers, A., Matter, H., Heßler, G., Richmond, N., Schmidtke, P., Segler, M., Waller, M., Pleik, S., Shea, J., Levine, Z., Mullen, R., Broek, K., Epple, M., Kuhn, H., Truszkowski, A., Zielesny, A., Fraaije, J., Gracià, R., Kast, S., Bulusu, K., Bender, A., Yosipof, A., Nahum, O., Senderowitz, H., Krotzky, T., Schulz, R., Wolber, G., Bietz, S., Rarey, M., Zimmermann, M., Lange, A., Ruff, M., Heidrich, J., Onlia, I., Exner, T., Boeckler, F., Bermúdez, M., Firaha, D., Hollóczki, O., Kirchner, B., Tautermann, C., Volkamer, A., Eid, S., Rippmann, F., Fulle, S., Saleh, N., Saladino, G., Gervasio, F., Haensele, E., Banting, L., Santos, J., Bureau, R., Clark, T., Sandmann, A., Lanig, H., Kibies, P., Heil, J., Hoffgaard, F., Frach, R., Engel, J., Smith, S., Basu, D., Rauh, D., Kohlbacher, O., Essex, J., Bodnarchuk, M., Ross, G., Finkelmann, A., Göller, A., Schneider, G., Husch, T., Schütter, C., Balducci, A., Korth, M., Ntie‐Kang, F., Günther, S., Sippl, W., Mbaze, L., Simoben, C., Lifongo, L., Judson, P., Barilla, J., Lokajíček, M., Pisaková, H., Simr, P., Киреева, Н., Petrov, A., Ostroumov, D., Solov’ev, V., Первов, В., Friedrich, N. (2016). 11th German Conference on Chemoinformatics (GCC 2015). https://doi.org/10.1186/s13321-016-0119-5

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Auteur(s)

Uli Fechner Chris de Graaf Andrew E. Torda Stefan Güssregen A. M. J. Evers Hans Eberhard Matter Gerhard Heßler Nicola J. Richmond Peter Schmidtke Marwin Segler Mark P. Waller Stefanie Pleik Joan‐Emma Shea Zachary A. Levine R.D. Mullen Karina van den Broek Matthias Epple Hubert Kuhn Andreas Truszkowski Achim Zielesny Johannes Fraaije Rubèn Serral Gracià Stefan M. Kast Krishna C. Bulusu Andreas Bender Abraham Yosipof Oren E. Nahum Hanoch Senderowitz Timo Krotzky Robert Schulz Gerhard Wolber Stefan Bietz Matthias Rarey Markus O. Zimmermann Andreas Lange Manuel Ruff Johannes Heidrich Ionut Onlia Thomas E. Exner Frank M. Boeckler Marcel Bermúdez Dzmitry S. Firaha Oldamur Hollóczki Barbara Kirchner Christofer S. Tautermann Andrea Volkamer Sameh Eid Friedrich Rippmann Simone Fulle Noureldin Saleh Giorgio Saladino Francesco Luigi Gervasio Elke Haensele Lee Banting Jana Sopková‐de Oliveira Santos Ronan Bureau Timothy W.I. Clark Achim Sandmann Harald Lanig Patrick Kibies Jochen Heil Franziska Hoffgaard Roland Frach Julian Engel Steven J. Smith Debjit Basu Daniel Rauh Oliver Kohlbacher Jonathan W. Essex Michael S. Bodnarchuk Gregory A. Ross Arndt R. Finkelmann Andreas H. Göller Gisbert Schneider Tamara Husch Christoph Schütter Andrea Balducci Martin Korth Fidele Ntie‐Kang Stefan Günther Wolfgang Sippl Luc Meva’a Mbaze Conrad V. Simoben Lydia L. Lifongo Philip N. Judson J. Barilla Miloš V. Lokajíček H. Pisaková Pavel Simr Наталья Сергеевна Киреева Alexandre Petrov Denis Ostroumov Vitaly P. Solov’ev В. С. Первов Nils‐Ole Friedrich

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