Prediction of protein mutation effects based on dehydration and hydrogen bonding - A large-scale study.

Autor: Schomburg KT; Universität Hamburg, ZBH - Center for Bioinformatics, Bundestrasse 43, Hamburg, 20146, Germany., Nittinger E; Universität Hamburg, ZBH - Center for Bioinformatics, Bundestrasse 43, Hamburg, 20146, Germany., Meyder A; Universität Hamburg, ZBH - Center for Bioinformatics, Bundestrasse 43, Hamburg, 20146, Germany., Bietz S; Universität Hamburg, ZBH - Center for Bioinformatics, Bundestrasse 43, Hamburg, 20146, Germany., Schneider N; Universität Hamburg, ZBH - Center for Bioinformatics, Bundestrasse 43, Hamburg, 20146, Germany., Lange G; Bayer CropScience AG, Industriepark Hoechst, G836, Frankfurt am Main, 65926, Germany., Klein R; Bayer CropScience AG, Industriepark Hoechst, G836, Frankfurt am Main, 65926, Germany., Rarey M; Universität Hamburg, ZBH - Center for Bioinformatics, Bundestrasse 43, Hamburg, 20146, Germany.

Publikováno v: Proteins [Proteins] 2017 Aug; Vol. 85 (8), pp. 1550-1566. Date of Electronic Publication: 2017 May 26.

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. Hoffmann-La Roche, Pharma Early Research and Development, Basel, Switzerland., Nguyen QD; Institute of Pharmacy, University of Halle, 06120, Halle (Saale), Germany. dat.nguyen@pharmazie.uni-halle.de., Frach R; Physikalische Chemie III, TU Dortmund, 44227, Dortmund, Germany., Kibies P; Physikalische Chemie III, TU Dortmund, 44227, Dortmund, Germany., Strohfeldt S; Physikalische Chemie III, TU Dortmund, 44227, Dortmund, Germany., Böttcher S; Physikalische Chemie III, TU Dortmund, 44227, Dortmund, Germany., Pongratz T; Physikalische Chemie III, TU Dortmund, 44227, Dortmund, Germany., Horinek D; Institut für Physikalische und Theoretische Chemie, Universität Regensburg, 93040, Regensburg, Germany., Kast SM; Physikalische Chemie III, TU Dortmund, 44227, Dortmund, Germany. stefan.kast@tu-dortmund.de., Rupp B; Structural Biology, AG Computational Chemistry/Drug Design, Leibniz-Institut für Molekulare Pharmakologie (FMP), 13125, Berlin, Germany. rupp@fmp-berlin.de., Al-Yamori R; Structural Biology, AG Computational Chemistry/Drug Design, Leibniz-Institut für Molekulare Pharmakologie (FMP), 13125, Berlin, Germany., Lisurek M; Structural Biology, AG Computational Chemistry/Drug Design, Leibniz-Institut für Molekulare Pharmakologie (FMP), 13125, Berlin, Germany., Kühne R; Structural Biology, AG Computational Chemistry/Drug Design, Leibniz-Institut für Molekulare Pharmakologie (FMP), 13125, Berlin, Germany., Furtado F; Department of Bioorganic Chemistry, Leibniz-Institute of Plant Biochemistry, Weinberg 3, 06120, Halle (Saale), Germany., van den Broek K; Chemistry Department, Ludwig-Maximilians-Universität München, Butenandtstr. 7, 81377, Munich, Germany., Wessjohann L; Department of Bioorganic Chemistry, Leibniz-Institute of Plant Biochemistry, Weinberg 3, 06120, Halle (Saale), Germany. Ludger.Wessjohann@ipb-halle.de., Mathea M; Institute of Medicinal and Pharmaceutical Chemistry, Braunschweig University of Technology, Braunschweig, Germany. m.mathea@tu-bs.de., Baumann K; Institute of Medicinal and Pharmaceutical Chemistry, Braunschweig University of Technology, Braunschweig, Germany., Mohamad-Zobir SZ; Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom., Fu X; School of Information Management, Shandong University of Traditional Chinese Medicine, 250355, Jinan, China., Fan TP; Department of Pharmacology, University of Cambridge, Tennis Court Road, Cambridge, CB2 1PD, 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., Kuhn MA; Institute of Pharmacy and Food Chemistry, University of Würzburg, 97074, Würzburg, Germany. maximilian.kuhn@uni-wuerzburg.de., Sotriffer CA; Institute of Pharmacy and Food Chemistry, University of Würzburg, 97074, Würzburg, Germany., Zoufir A; Unilever Centre for Molecular Informatics, Department of Chemistry, Lensfield Road, Cambridge, CB2 1EW, UK., Li X; BioSeek, Inc., 310 Utah 100, South San Francisco, CA, 94080, USA., Mervin L; Unilever Centre for Molecular Informatics, Department of Chemistry, Lensfield Road, Cambridge, CB2 1EW, UK., Berg E; BioSeek, Inc., 310 Utah 100, South San Francisco, CA, 94080, USA., Polokoff M; BioSeek, Inc., 310 Utah 100, South San Francisco, CA, 94080, USA., Ihlenfeldt WD; Xemistry GmbH, 61462, Königstein, Germany. wdi@xemistry.com., Ihlenfeldt WD; Xemistry GmbH, 61462, Königstein, Germany. wdi@xemistry.com., Pretzel J; Department of Chemistry and Chemical Biology, TU Dortmund University, Otto-Hahn-Str. 6, 44227, Dortmund, Germany. jette.pretzel@tu-dortmund.de., Alhalabi Z; Institute of Pharmacy, Martin-Luther University Halle-Wittenberg, Halle-Wittenberg, Germany. zayan.alhalabi@pharmazie.uni-halle.de., Fraczkiewicz R; Simulations Plus, Inc., Lancaster, CA, 93534, USA. robert@simulations-plus.com., Waldman M; Simulations Plus, Inc., Lancaster, CA, 93534, USA., Clark RD; Simulations Plus, Inc., Lancaster, CA, 93534, USA., Shaikh N; Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector-67, S.A.S. Nagar, Punjab, 160 062, India., Garg P; Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector-67, S.A.S. Nagar, Punjab, 160 062, India. prabhagarg@niper.ac.in., Kos A; AKos GmbH, Steinen, Germany., Himmler HJ; AKos GmbH, Steinen, Germany., Sandmann A; Bioinformatics, Institute for Biochemistry, FAU Erlangen-Nürnberg, Fahrstr. 17, 91054, Erlangen, Germany. Achim.Sandmann@fau.de., Jardin C; Bioinformatics, Institute for Biochemistry, FAU Erlangen-Nürnberg, Fahrstr. 17, 91054, Erlangen, Germany., Sticht H; Bioinformatics, Institute for Biochemistry, FAU Erlangen-Nürnberg, Fahrstr. 17, 91054, Erlangen, Germany., Steinbrecher TB; Schrödinger GmbH, Dynamostr. 13, 68165, Mannheim, Germany., Dahlgren M; Schrödinger Inc., 120 West 45th Street, 17th Floor, New York, NY, 10036, USA., Cappel D; Schrödinger GmbH, Dynamostr. 13, 68165, Mannheim, Germany., Lin T; Schrödinger Inc., 120 West 45th Street, 17th Floor, New York, NY, 10036, USA., Wang L; Schrödinger Inc., 120 West 45th Street, 17th Floor, New York, NY, 10036, USA., Krilov G; Schrödinger Inc., 120 West 45th Street, 17th Floor, New York, NY, 10036, USA., Abel R; Schrödinger Inc., 120 West 45th Street, 17th Floor, New York, NY, 10036, USA., Friesner R; Department of Chemistry, Columbia University, 3000 Broadway, New York, NY, 10027, USA., Sherman W; Schrödinger Inc., 120 West 45th Street, 17th Floor, New York, NY, 10036, USA., Pöhner IA; Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS) gGmbH, Heidelberg, Germany. ina.poehner@h-its.org., Panecka J; Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS) gGmbH, Heidelberg, Germany., Wade RC; Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS) gGmbH, Heidelberg, Germany.; ZMBH-DKFZ Alliance, Center for Molecular Biology, Heidelberg University, Heidelberg, Germany., Bietz S; Center for Bioinformatics, University of Hamburg, Hamburg, Germany., Schomburg KT; Center for Bioinformatics, University of Hamburg, Hamburg, Germany., Hilbig M; Center for Bioinformatics, University of Hamburg, Hamburg, Germany., Rarey M; Center for Bioinformatics, University of Hamburg, Hamburg, Germany. rarey@zbh.uni-hamburg.de., Jäger C; Fraunhofer Institute for Cell Therapy and Immunology, Department of Drug Design and Target Validation (IZI-MWT), 06120, Halle (Saale), Germany. christian.jaeger@izi.fraunhofer.de., Wieczorek V; Fraunhofer Institute for Cell Therapy and Immunology, Department of Drug Design and Target Validation (IZI-MWT), 06120, Halle (Saale), Germany., Westerhoff LM; QuantumBio Inc, 2790 West College Avenue, Suite 900, State College, PA, 16801, USA., Borbulevych OY; QuantumBio Inc, 2790 West College Avenue, Suite 900, State College, PA, 16801, USA., Demuth HU; Fraunhofer Institute for Cell Therapy and Immunology, Department of Drug Design and Target Validation (IZI-MWT), 06120, Halle (Saale), Germany., Buchholz M; Fraunhofer Institute for Cell Therapy and Immunology, Department of Drug Design and Target Validation (IZI-MWT), 06120, Halle (Saale), Germany., Schmidt D; Pharmaceutical Chemistry, Philipps-University, Marburg, Germany. denis.schmidt@uni.marburg.de., Rickmeyer T; Pharmaceutical Chemistry, Philipps-University, Marburg, Germany., Krotzky T; Pharmaceutical Chemistry, Philipps-University, Marburg, Germany.; The Cambridge Crystallographic Data Centre, Cambridge, UK., Kolb P; Pharmaceutical Chemistry, Philipps-University, Marburg, Germany., Mittal S; Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470, Mülheim an der Ruhr, Germany. mittal@mpi-muelheim.mpg.de., Sánchez-García E; University of São Paulo, Av. do Café S/N, Ribeirão Preto, Brazil., Nogueira MS; Institute of Pharmaceutical Biology and Phytochemistry, University of Muenster, Correnstraße 48, 48149, Muenster, Germany. nogueira@uni-muenster.de., Oliveira TB; School of Mechanical Engineering, Imperial College London, London, SW1 2AZ, UK., da Costa FB; School of Mechanical Engineering, Imperial College London, London, SW1 2AZ, UK., Schmidt TJ; Central Institute for Scientific Computing (ZISC), FAU-Erlangen-Nürnberg, Martensstr. 5a, 91058, Erlangen, Germany.

Publikováno v: Journal of cheminformatics [J Cheminform] 2016 Apr 26; Vol. 8 (Suppl 1), pp. 18. Date of Electronic Publication: 2016 Apr 26.

Benchmark data sets for structure-based computational target prediction.

Autor: Schomburg KT; Center for Bioinformatics, University of Hamburg , Bundesstrasse 43, 20146 Hamburg, Germany., Rarey M

Publikováno v: Journal of chemical information and modeling [J Chem Inf Model] 2014 Aug 25; Vol. 54 (8), pp. 2261-74. Date of Electronic Publication: 2014 Aug 01.

Facing the challenges of computational target prediction.

Autor: Schomburg KT; Center for Bioinformatics, University of Hamburg, Hamburg, Germany., Rarey M; Center for Bioinformatics, University of Hamburg, Hamburg, Germany.

Publikováno v: Journal of cheminformatics [J Cheminform] 2014 Mar 11; Vol. 6 (Suppl 1), pp. O3. Date of Electronic Publication: 2014 Mar 11 (Print Publication: 2014).

Interactive design of generic chemical patterns.

Autor: Schomburg KT; Center for Bioinformatics, University of Hamburg, Bundesstraße 43, 20146 Hamburg, Germany., Wetzer L, Rarey M

Publikováno v: Drug discovery today [Drug Discov Today] 2013 Jul; Vol. 18 (13-14), pp. 651-8. Date of Electronic Publication: 2013 Feb 09.