Alignment of three-dimensional molecules using an image recognition algorithm

Autor: Richmond, Nicola J., Willett, Peter, Clark, Robert D.

Publikováno v: In Journal of Molecular Graphics and Modelling 2004 23(2):199-209

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015

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

Publikováno v: Journal of cheminformatics, vol 8, iss Suppl 1

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::8ccb37f4c80d986263b122ac1959676e
https://escholarship.org/uc/item/74n2c717

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A Stratification for Varieties of Modules.

Autor: Richmond, Nicola J.

Publikováno v: Bulletin of the London Mathematical Society; Oct2001, Vol. 33 Issue 5, p565-577, 13p

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

Autor: Fechner U; GDCh-CIC Division Associated Board Member, Beilstein-Institut zur Förderung der Chemischen Wissenschaften, Trakehner Str. 7-9, 60487, Frankfurt, Germany. ufechner@beilstein-institut.de., de Graaf C; Division Medicinal Chemistry, Amsterdam Institute for Molecules, Medicines and Systems (AIMMS), VU University, Amsterdam, The Netherlands., Torda AE; Centre for Bioinformatics, Uni Hamburg, Bundesstr. 43, 20146, Hamburg, Germany., Güssregen S; Sanofi-Aventis Deutschland GmbH, 65926, Frankfurt am Main, Germany. stefan.guessregen@sanofi.com., Evers A; Sanofi-Aventis Deutschland GmbH, 65926, Frankfurt am Main, Germany., Matter H; Sanofi-Aventis Deutschland GmbH, 65926, Frankfurt am Main, Germany., Hessler G; Sanofi-Aventis Deutschland GmbH, 65926, Frankfurt am Main, Germany., Richmond NJ; GlaxoSmithKline, Stevenage, SG1 2NY, UK. nicola.j.richmond@gsk.com., Schmidtke P; Discngine, Paris, 75011, France., Segler MHS; Organisch-Chemisches Institut, Westfälische Wilhelms-Universität, Münster, Germany. marwin.segler@wwu.de., Waller MP; Organisch-Chemisches Institut, Westfälische Wilhelms-Universität, Münster, Germany., Pleik S; Bundeskriminalamt Wiesbaden, Central Analytics II, 65173, Wiesbaden, Germany., Shea JE; Department of Chemistry and Biochemistry, University of California, Santa Barbara, CA, 93111, USA. shea@chem.ucsb.edu., Levine Z; Department of Chemistry and Biochemistry, University of California, Santa Barbara, CA, 93111, USA., Mullen R; Department of Chemistry and Biochemistry, University of California, Santa Barbara, CA, 93111, USA., van den Broek K; Center for Drug Research, Ludwig-Maximilians University Munich, Munich, Germany., Epple M; Inorganic Chemistry and Center for Nanointegration, University of Duisburg-Essen, Essen, Germany., Kuhn H; CAM-D Technologies, Essen, Germany., Truszkowski A; Inorganic Chemistry and Center for Nanointegration, University of Duisburg-Essen, Essen, Germany.; Institute for Bioinformatics and Chemoinformatics, Westphalian University of Applied Sciences, Recklinghausen, Germany., Zielesny A; Institute for Bioinformatics and Chemoinformatics, Westphalian University of Applied Sciences, Recklinghausen, Germany. achim.zielesny@w-hs.de., Fraaije JH; Leiden University, Leiden, Netherlands. j.fraaije@chem.leidenuniv.nl., Gracia RS; Culgi BV, Berlin, Germany., Kast SM; Physikalische Chemie III, TU Dortmund, 44227, Dortmund, Germany. stefan.kast@tu-dortmund.de., Bulusu KC; Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom. kcb27@cam.ac.uk., Bender A; Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom.; Unilever Centre for Molecular Informatics, Department of Chemistry, Lensfield Road, Cambridge, CB2 1EW, UK.; Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, UK., Yosipof A; Department of Chemistry, Bar-Ilan University, Ramat-Gan, 5290002, Israel., Nahum O; Department of Chemistry, Bar-Ilan University, Ramat-Gan, 5290002, Israel., Senderowitz H; Department of Chemistry, Bar-Ilan University, Ramat-Gan, 5290002, Israel. hsenderowitz@gmail.com., Krotzky T; Department of Pharmaceutical Chemistry, University of Marburg, Marburg, Germany. krotzky@uni-marburg.de., Schulz R; Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Freie Universität Berlin, Königin-Luise Straße 2+4, 14195, Berlin, Germany. robert.schulz8@fu-berlin.de.; Computer-Aided Drug Design, Institute of Pharmacy, Freie Universität Berlin, 14195, Berlin, Germany. robert.schulz8@fu-berlin.de., Wolber G; Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Freie Universität Berlin, Königin-Luise Straße 2+4, 14195, Berlin, Germany., Bietz S; Center for Bioinformatics, University of Hamburg, 20146, Hamburg, Germany. bietz@zbh.uni-hamburg.de., Rarey M; Center for Bioinformatics, University of Hamburg, 20146, Hamburg, Germany., Zimmermann MO; Department of Pharmaceutical and Medicinal Chemistry, Eberhard Karls University Tuebingen, Tuebingen, Germany.; Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls University Tübingen, Tübingen, Germany.; Center for Bioinformatics Tuebingen (ZBIT), Eberhard Karls University Tuebingen, Tuebingen, Germany.; Departement of Pharmaceutical Science, Mol. Design, Eberhard Karls University Tuebingen, Auf der Morgenstelle 8, 72076, Tuebingen, Germany., Lange A; Department of Pharmaceutical and Medicinal Chemistry, Eberhard Karls University Tuebingen, Tuebingen, Germany.; Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls University Tübingen, Tübingen, Germany.; Center for Bioinformatics Tuebingen (ZBIT), Eberhard Karls University Tuebingen, Tuebingen, Germany., Ruff M; Department of Pharmaceutical and Medicinal Chemistry, Eberhard Karls University Tuebingen, Tuebingen, Germany.; Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls University Tübingen, Tübingen, Germany.; Center for Bioinformatics Tuebingen (ZBIT), Eberhard Karls University Tuebingen, Tuebingen, Germany., Heidrich J; Department of Pharmaceutical and Medicinal Chemistry, Eberhard Karls University Tuebingen, Tuebingen, Germany., Onlia I; Department of Pharmaceutical and Medicinal Chemistry, Eberhard Karls University Tuebingen, Tuebingen, Germany.; Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls University Tübingen, Tübingen, Germany.; Center for Bioinformatics Tuebingen (ZBIT), Eberhard Karls University Tuebingen, Tuebingen, Germany., Exner TE; Department of Pharmaceutical and Medicinal Chemistry, Eberhard Karls University Tuebingen, Tuebingen, Germany.; Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls University Tübingen, Tübingen, Germany.; Center for Bioinformatics Tuebingen (ZBIT), Eberhard Karls University Tuebingen, Tuebingen, Germany., Boeckler FM; Department of Pharmaceutical and Medicinal Chemistry, Eberhard Karls University Tuebingen, Tuebingen, Germany. frank.boeckler@uni-tuebingen.de., Bermudez M; Computer-Aided Drug Design, Institute of Pharmacy, Freie Universität Berlin, 14195, Berlin, Germany. m.bermudez@fu-berlin.de., Firaha DS; Mulliken Center for Theoretical Chemistry, University of Bonn, 53115, Bonn, Germany., Hollóczki O; Mulliken Center for Theoretical Chemistry, University of Bonn, 53115, Bonn, Germany. holloczki@gmail.com., Kirchner B; Mulliken Center for Theoretical Chemistry, University of Bonn, 53115, Bonn, Germany. kirchner@thch.uni-bonn.de., Tautermann CS; Boehringer Ingelheim Pharma GmbH & Co. KG, Lead Identification and Optimization Support, Birkendorfer Str. 65, 88397, Biberach a.d. Riss, Germany., Volkamer A; BioMed X Innovation Center, Im Neuenheimer Feld 583, 69120, Heidelberg, Germany. volkamer@bio.mx., Eid S; BioMed X Innovation Center, Im Neuenheimer Feld 583, 69120, Heidelberg, Germany., Turk S; BioMed X Innovation Center, Im Neuenheimer Feld 583, 69120, Heidelberg, Germany., Rippmann F; Merck KGaA, Merck Serono, Global Computational Chemistry, Frankfurter Str. 250, 64293, Darmstadt, Germany., Fulle S; BioMed X Innovation Center, Im Neuenheimer Feld 583, 69120, Heidelberg, Germany. fulle@bio.mx., Saleh N; Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany., Saladino G; Department of Chemistry and Institute of Structural and Molecular Biology, University College London, London, WC1E 6BT, United Kingdom., Gervasio FL; Department of Chemistry and Institute of Structural and Molecular Biology, University College London, London, WC1E 6BT, United Kingdom., Haensele E; Centre for Molecular Design, School of Pharmacy and Biomedical Sciences, University of Portsmouth, St Michael's Building, White Swan Road, Portsmouth, PO1 2DT, United Kingdom., Banting L; Centre for Molecular Design, School of Pharmacy and Biomedical Sciences, University of Portsmouth, St Michael's Building, White Swan Road, Portsmouth, PO1 2DT, United Kingdom., Whitley DC; Centre for Molecular Design, School of Pharmacy and Biomedical Sciences, University of Portsmouth, St Michael's Building, White Swan Road, Portsmouth, PO1 2DT, United Kingdom., Oliveira Santos JS; Centre d'Etudes et de Recherche sur le Médicament de Normandie, UPRES EA 4258 - FR CNRS 3038 INC3M, Boulevard Becquerel, 14032, CAEN Cedex, France., Bureau R; Centre d'Etudes et de Recherche sur le Médicament de Normandie, UPRES EA 4258 - FR CNRS 3038 INC3M, Boulevard Becquerel, 14032, CAEN Cedex, France., Clark T; Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany.; Centre for Molecular Design, School of Pharmacy and Biomedical Sciences, University of Portsmouth, St Michael's Building, White Swan Road, Portsmouth, PO1 2DT, United Kingdom.; Department of Chemistry and Pharmacy, Computer Chemistry Center, FAU Erlangen-Nürnberg, Naegelsbachstr. 25, 91052, Erlangen, Germany., Sandmann A; Bioinformatics, Institute for Biochemistry, FAU Erlangen-Nürnberg, Fahrstr. 17, 91054, Erlangen, Germany. Achim.Sandmann@fau.de., Lanig H; Central Institute for Scientific Computing (ZISC), FAU-Erlangen-Nürnberg, Martensstr. 5a, 91058, Erlangen, Germany., Kibies P; Physikalische Chemie III, TU Dortmund, 44227, Dortmund, Germany. patrick.kibies@tu-dortmund.de., Heil J; Physikalische Chemie III, TU Dortmund, 44227, Dortmund, Germany., Hoffgaard F; Physikalische Chemie III, TU Dortmund, 44227, Dortmund, Germany., Frach R; Physikalische Chemie III, TU Dortmund, 44227, Dortmund, Germany., Engel J; Chemische Biologie, TU Dortmund, 44227, Dortmund, Germany., Smith S; Chemische Biologie, TU Dortmund, 44227, Dortmund, Germany., Basu D; Chemische Biologie, TU Dortmund, 44227, Dortmund, Germany., Rauh D; Chemische Biologie, TU Dortmund, 44227, Dortmund, Germany., Kohlbacher O; Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls University Tübingen, Tübingen, Germany.; Center for Bioinformatics Tuebingen (ZBIT), Eberhard Karls University Tuebingen, Tuebingen, Germany., Boeckler FM; Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls University Tübingen, Tübingen, Germany. frank.boeckler@uni-tuebingen.de.; Center for Bioinformatics Tuebingen (ZBIT), Eberhard Karls University Tuebingen, Tuebingen, Germany. frank.boeckler@uni-tuebingen.de., Essex JW; School of Chemistry, University of Southampton, Southampton, SO17 1BJ, UK. jwe1@soton.ac.uk., Bodnarchuk MS; School of Mechanical Engineering, Imperial College London, London, SW1 2AZ, UK., Ross GA; School of Chemistry, University of Southampton, Southampton, SO17 1BJ, UK. G.A.Ross@soton.ac.uk., Finkelmann AR; Swiss Federal Institute of Technology (ETH), Institute of Pharmaceutical Sciences, 8093, Zürich, Switzerland. arndt.finkelmann@pharma.ethz.ch., Göller AH; Bayer Pharma AG, Global Drug Discovery, 42096, Wuppertal, Germany., Schneider G; Swiss Federal Institute of Technology (ETH), Institute of Pharmaceutical Sciences, 8093, Zürich, Switzerland., Husch T; Institute for Theoretical Chemistry, Ulm University, 89081, Ulm, Germany., Schütter C; Helmholtz Institute Ulm, Karlsruhe Institute of Technology, 89081, Ulm, Germany., Balducci A; Helmholtz Institute Ulm, Karlsruhe Institute of Technology, 89081, Ulm, Germany., Korth M; Institute for Theoretical Chemistry, Ulm University, 89081, Ulm, Germany. martin.korth@uni-ulm.de., Ntie-Kang F; Department of Chemistry, University of Buea, Buea, South West Region, Cameroon. ntiekfidele@gmail.com.; Institut für Pharmazie, Martin-Luther University of Halle-Wittenberg, Halle, 06120, Germany. ntiekfidele@gmail.com.; Department of Chemistry, Chemical and Bioactivity Information Centre, University of Buea, Buea, South West Region, Cameroon. ntiekfidele@gmail.com., Günther S; Institut für Pharmazeutische Wissenschaften, Universität Freiburg, 79104, Freiburg, Germany., Sippl W; Institut für Pharmazie, Martin-Luther University of Halle-Wittenberg, Halle, 06120, Germany.; Institute of Pharmacy, University of Halle, 06120, Halle (Saale), Germany.; Institute of Pharmacy, Martin-Luther University Halle-Wittenberg, Halle-Wittenberg, Germany., Mbaze LM; Department of Chemistry, University of Douala, Douala, Littoral Region, Cameroon., Ntie-Kang F; Department of Chemistry, University of Buea, Buea, South West Region, Cameroon. ntiekfidele@gmail.com.; Institut für Pharmazie, Martin-Luther University of Halle-Wittenberg, Halle, 06120, Germany. ntiekfidele@gmail.com., Simoben CV; Department of Chemistry, Chemical and Bioactivity Information Centre, University of Buea, Buea, South West Region, Cameroon., Lifongo LL; Department of Chemistry, Chemical and Bioactivity Information Centre, University of Buea, Buea, South West Region, Cameroon., Ntie-Kang F; Department of Chemistry, University of Buea, Buea, South West Region, Cameroon. ntiekfidele@gmail.com.; Institut für Pharmazie, Martin-Luther University of Halle-Wittenberg, Halle, 06120, Germany. ntiekfidele@gmail.com.; Chemical and Bioactivity Information Centre, Department of Chemistry, University of Buea, Buea, South West Region, Cameroon. ntiekfidele@gmail.com., Judson P; Chemical Bioactivity Information Centre, Heather Lea, Bland Hill, Norwood, Harrogate, HG3 1TE, UK., Barilla J; Faculty of Science, J. E. Purkinje University in Usti nad Labem, Ústí nad Labem, 400 96, Czech Republic. Jiri.Barilla@ujep.cz., Lokajíček MV; Institute of Physics, Academy of Sciences of the Czech Republic, Praha, 182 21, Czech Republic., Pisaková H; Institute of Physics, Academy of Sciences of the Czech Republic, Praha, 182 21, Czech Republic., Simr P; Faculty of Science, J. E. Purkinje University in Usti nad Labem, Ústí nad Labem, 400 96, Czech Republic., Kireeva N; Frumkin Institute of Physical Chemistry and Electrochemistry RAS, Moscow, 119071, Russia. nkireeva@gmail.com.; Moscow Institute of Physics and Technology, Dolgoprudny, Russia, 141700, Russia. nkireeva@gmail.com., Petrov A; Frumkin Institute of Physical Chemistry and Electrochemistry RAS, Moscow, 119071, Russia.; Moscow Institute of Physics and Technology, Dolgoprudny, Russia, 141700, Russia.; Kurnakov Institute of General and Inorganic Chemistry, Moscow, 119071, Russia., Ostroumov D; Frumkin Institute of Physical Chemistry and Electrochemistry RAS, Moscow, 119071, Russia.; Moscow Institute of Physics and Technology, Dolgoprudny, Russia, 141700, Russia., Solovev VP; Frumkin Institute of Physical Chemistry and Electrochemistry RAS, Moscow, 119071, Russia., Pervov VS; Kurnakov Institute of General and Inorganic Chemistry, Moscow, 119071, Russia., Friedrich NO; University of Hamburg, Center for Bioinformatics, Hamburg, 20146, Germany., Sommer K; University of Hamburg, Center for Bioinformatics, Hamburg, 20146, Germany., Rarey M; University of Hamburg, Center for Bioinformatics, Hamburg, 20146, Germany., Kirchmair J; University of Hamburg, Center for Bioinformatics, Hamburg, 20146, Germany. kirchmair@zbh.uni-hamburg.de., Proschak E; Institute of Pharmaceutical Chemistry, Goethe University, Frankfurt, 60438, Germany. Proschak@pharmchem.uni-frankfurt.de., Weber J; Institute of Pharmaceutical Chemistry, Goethe University, Frankfurt, 60438, Germany., Moser D; Institute of Pharmaceutical Chemistry, Goethe University, Frankfurt, 60438, Germany., Kalinowski L; Institute of Pharmaceutical Chemistry, Goethe University, Frankfurt, 60438, Germany., Achenbach J; Institute of Pharmaceutical Chemistry, Goethe University, Frankfurt, 60438, Germany., Mackey M; Cresset, Litlington, Cambridgeshire, SG8 0SS, UK. mark@cresset-group.com., Cheeseright T; Cresset, Litlington, Cambridgeshire, SG8 0SS, UK., Renner G; Faculty of Chemistry, University of Applied Sciences Niederrhein, Krefeld, 47798, Germany. grenner87@gmail.com., Renner G; Instrumental Analytical Chemistry, University of Duisburg-Essen, Essen, 45141, Germany., Schmidt TC; Instrumental Analytical Chemistry, University of Duisburg-Essen, Essen, 45141, Germany., Schram J; Faculty of Chemistry, University of Applied Sciences Niederrhein, Krefeld, 47798, Germany., Egelkraut-Holtus M; Shimadzu Europa GmbH, Duisburg, 47269, Germany., van Oeyen A; CARAT GmbH, Bocholt, 46395, Germany., Kalliokoski T; Lead Discovery Center GmbH, Otto-Hahn-Straße 15, 44227, Dortmund, Germany. kalliokoski@lead-discovery.de., Fourches D; Department of Chemistry, Bioinformatics Research Center, North Carolina State University, Raleigh, NC, 27695, USA. dfourch@ncsu.edu., Ibezim A; Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmaceutical Science, University of Nigeria, Nsukka, 410001, Nigeria., Mbah CJ; Department of Pharmaceutics, Faculty of Pharmaceutical Science, University of Nigeria, Nsukka, 410001, Nigeria., Adikwu UM; Department of Pharmaceutics, Faculty of Pharmaceutical Science, University of Nigeria, Nsukka, 410001, Nigeria., Nwodo NJ; Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmaceutical Science, University of Nigeria, Nsukka, 410001, Nigeria. nwodong@hotmail.com., Steudle A; Certara International, Martin-Kollar-Straße 17, 81829, München, Germany. alexander.steudle@certara.com., Masek BB; Certara, St Louis, MO, 63101, USA., Nagy S; Certara, St Louis, MO, 63101, USA., Baker D; Certara, St Louis, MO, 63101, USA., Soltanshahi F; Certara, St Louis, MO, 63101, USA., Dorfman R; Certara, St Louis, MO, 63101, USA., Dubrucq K; Certara, St Louis, MO, 63101, USA., Patel H; Department of Chemistry and Chemical Biology, TU Dortmund, Dortmund, Germany. hitesh.patel@tu-dortmund.de., Koch O; Department of Chemistry and Chemical Biology, TU Dortmund, Dortmund, Germany.; Department of Chemistry and Chemical Biology, TU Dortmund University, Otto-Hahn-Str. 6, 44227, Dortmund, Germany., Mrugalla F; Physikalische Chemie III, TU Dortmund, 44227, Dortmund, Germany., Kast SM; Physikalische Chemie III, TU Dortmund, 44227, Dortmund, Germany. stefan.kast@tu-dortmund.de., Ain QU; Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom., Fuchs JE; Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom., Owen RM; Worldwide Medicinal Chemistry, Pfizer Neusentis, The Portway Building, Granta Park, Great Abington, Cambridge, Cb21 6GS, United Kingdom., Omoto K; Worldwide Medicinal Chemistry, Pfizer Neusentis, The Portway Building, Granta Park, Great Abington, Cambridge, Cb21 6GS, United Kingdom., Torella R; Department of Biochemistry, University of Chemistry and Technology, Prague, Technická 3, Prague 6, 166 28, Czech Republic., Pryde DC; Department of Biochemistry, University of Chemistry and Technology, Prague, Technická 3, Prague 6, 166 28, Czech Republic., Glen R; Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom., Bender A; Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom. ab454@cam.ac.uk.; Unilever Centre for Molecular Informatics, Department of Chemistry, Lensfield Road, Cambridge, CB2 1EW, UK. ab454@cam.ac.uk.; Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, UK. ab454@cam.ac.uk., Hošek P; Department of Biochemistry, University of Chemistry and Technology, Prague, Technická 3, Prague 6, 166 28, Czech Republic., Spiwok V; Department of Biochemistry, University of Chemistry and Technology, Prague, Technická 3, Prague 6, 166 28, Czech Republic. spiwokv@vscht.cz., Mervin LH; Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom., Barrett I; Discovery Sciences, AstraZeneca R&D Cambridge, Cambridge Science Park, UK., Firth M; Discovery Sciences, AstraZeneca R&D Alderley Park, Alderley Park, UK., Murray DC; Discovery Sciences, AstraZeneca R&D Alderley Park, Alderley Park, UK., McWilliams L; Discovery Sciences, AstraZeneca R&D Alderley Park, Alderley Park, UK., Cao Q; Discovery Sciences, AstraZeneca R&D, Boston, MA, USA., Engkvist O; Chemistry Innovation Centre, AstraZeneca R&D, Mölndal, Sweden., Warszycki D; Institute of Pharmacology Polish Academy of Sciences, Krakow, 31-343, Poland. warszyc@if-pan.krakow.pl., Śmieja M; Faculty of Mathematics and Computer Science Jagiellonian University, Krakow, 30-348, Poland., Bojarski AJ; Institute of Pharmacology Polish Academy of Sciences, Krakow, 31-343, Poland., Aniceto N; Medway School of Pharmacy, Universities of Kent and Greenwich, Kent, ME4 4TB, UK., Freitas A; School of Computing, University of Kent, Canterbury, Kent, CT2 7NF, UK., Ghafourian T; Institute of Pharmacology Polish Academy of Sciences, Krakow, 31-343, Poland. t.ghafourian@kent.ac.uk., Herrmann G; Georg Thieme Verlag KG, Stuttgart, 70469, Germany., Eigner-Pitto V; InfoChem GmbH, München, 81241, Germany. ve@infochem.de., Naß A; Institut für Pharmazie, Freie Universität Berlin, 14195, Berlin, Deutschland. alexandra.nass@fu-berlin.de., Kurczab R; Department of Medicinal Chemistry, Institute of Pharmacology Polish Academy of Sciences, 12 Smetna Street, 31-343, Cracow, Poland. kurczab@if-pan.krakow.pl., Bojarski AJ; Department of Medicinal Chemistry, Institute of Pharmacology Polish Academy of Sciences, 12 Smetna Street, 31-343, Cracow, Poland., Lange A; Departement of Pharmaceutical Science, Mol. Design, Eberhard Karls University Tuebingen, Auf der Morgenstelle 8, 72076, Tuebingen, Germany. andreas.lange@uni-tuebingen.de., Günther MB; Departement of Pharmaceutical Science, Medicinal Chemistry, Eberhard Karls University Tuebingen, Auf der Morgenstelle 8, 72076, Tuebingen, Germany., Hennig S; Departement of Pharmaceutical Science, Mol. Design, Eberhard Karls University Tuebingen, Auf der Morgenstelle 8, 72076, Tuebingen, Germany., Büttner FM; Interfaculty Institute of Biochemistry, Eberhard Karls University Tuebingen, Hoppe-Seyler-Str. 4, 72076, Tuebingen, Germany., Schall C; Interfaculty Institute of Biochemistry, Eberhard Karls University Tuebingen, Hoppe-Seyler-Str. 4, 72076, Tuebingen, Germany., Sievers-Engler A; Departement of Pharmaceutical Analysis and Bioanalysis, Eberhard Karls University Tuebingen, Auf der Morgenstelle 8, 72076, Tuebingen, Germany., Ansideri F; Departement of Pharmaceutical Science, Medicinal Chemistry, Eberhard Karls University Tuebingen, Auf der Morgenstelle 8, 72076, Tuebingen, Germany., Koch P; Departement of Pharmaceutical Science, Medicinal Chemistry, Eberhard Karls University Tuebingen, Auf der Morgenstelle 8, 72076, Tuebingen, Germany., Stehle T; Interfaculty Institute of Biochemistry, Eberhard Karls University Tuebingen, Hoppe-Seyler-Str. 4, 72076, Tuebingen, Germany., Laufer S; Departement of Pharmaceutical Science, Medicinal Chemistry, Eberhard Karls University Tuebingen, Auf der Morgenstelle 8, 72076, Tuebingen, Germany., Böckler FM; Departement of Pharmaceutical Science, Mol. Design, Eberhard Karls University Tuebingen, Auf der Morgenstelle 8, 72076, Tuebingen, Germany., Zdrazil B; Department of Pharmaceutical Chemistry, Division of Drug Design and Medicinal Chemistry, Pharmacoinformatics Research Group, University of Vienna, Althanstraße 14, 1090, Vienna, Austria. barbara.zdrazil@univie.ac.at., Montanari F; Department of Pharmaceutical Chemistry, Division of Drug Design and Medicinal Chemistry, Pharmacoinformatics Research Group, University of Vienna, Althanstraße 14, 1090, Vienna, Austria., Ecker GF; Department of Pharmaceutical Chemistry, Division of Drug Design and Medicinal Chemistry, Pharmacoinformatics Research Group, University of Vienna, Althanstraße 14, 1090, Vienna, Austria., Grebner C; CVMD, AstraZeneca, Mölndal, Sweden. christoph.grebner@astrazeneca.com., Hogner A; CVMD, AstraZeneca, Mölndal, Sweden., Ulander J; CVMD, AstraZeneca, Mölndal, Sweden., Edman K; Discovery Sciences, AstraZeneca, Mölndal, Sweden., Guallar V; Joint BSC-IRB Research Program in Computational Biology, BSC, Barcelona, Spain.; Institució Catalana de Recerca i Estudis Avançats (ICREA), Barcelona, Spain., Tyrchan C; RIA, AstraZeneca, Mölndal, Sweden., Ulander J; AstraZeneca, CVMD iMED, Mölndal, Sweden. johan.ulander@astrazeneca.com., Tyrchan C; RIA iMED, Mölndal, Sweden., Klute W; RDI, Mölndal, Sweden., Bergström F; AstraZeneca, CVMD iMED, Mölndal, Sweden., Kramer C; F. 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Publikováno v: Journal of cheminformatics [J Cheminform] 2016 Apr 26; Vol. 8 (Suppl 1), pp. 18. Date of Electronic Publication: 2016 Apr 26.