The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design.
Autorzy:
Borbulevych OY; QuantumBio Inc, 2790 West College Ave, Suite 900, State College, PA, 16801, USA. Martin RI; QuantumBio Inc, 2790 West College Ave, Suite 900, State College, PA, 16801, USA. Westerhoff LM; QuantumBio Inc, 2790 West College Ave, Suite 900, State College, PA, 16801, USA. .
11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.
Autorzy:
Fechner U; GDCh-CIC Division Associated Board Member, Beilstein-Institut zur Förderung der Chemischen Wissenschaften, Trakehner Str. 7-9, 60487, Frankfurt, Germany. . 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. . 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. . Schmidtke P; Discngine, Paris, 75011, France. Segler MHS; Organisch-Chemisches Institut, Westfälische Wilhelms-Universität, Münster, Germany. . 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. . 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. . Fraaije JH; Leiden University, Leiden, Netherlands. . Gracia RS; Culgi BV, Berlin, Germany. Kast SM; Physikalische Chemie III, TU Dortmund, 44227, Dortmund, Germany. . Bulusu KC; 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.; 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. . Krotzky T; Department of Pharmaceutical Chemistry, University of Marburg, Marburg, Germany. . Schulz R; Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Freie Universität Berlin, Königin-Luise Straße 2+4, 14195, Berlin, Germany. .; Computer-Aided Drug Design, Institute of Pharmacy, Freie Universität Berlin, 14195, Berlin, Germany. . 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. . 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. . Bermudez M; Computer-Aided Drug Design, Institute of Pharmacy, Freie Universität Berlin, 14195, Berlin, Germany. . 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. . Kirchner B; Mulliken Center for Theoretical Chemistry, University of Bonn, 53115, Bonn, Germany. . 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. . 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. . 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. . 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. . 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. .; Center for Bioinformatics Tuebingen (ZBIT), Eberhard Karls University Tuebingen, Tuebingen, Germany. . Essex JW; School of Chemistry, University of Southampton, Southampton, SO17 1BJ, 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. . Finkelmann AR; Swiss Federal Institute of Technology (ETH), Institute of Pharmaceutical Sciences, 8093, Zürich, Switzerland. . 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. . Ntie-Kang F; Department of Chemistry, University of Buea, Buea, South West Region, Cameroon. .; Institut für Pharmazie, Martin-Luther University of Halle-Wittenberg, Halle, 06120, Germany. .; Department of Chemistry, Chemical and Bioactivity Information Centre, University of Buea, Buea, South West Region, Cameroon. . 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. .; Institut für Pharmazie, Martin-Luther University of Halle-Wittenberg, Halle, 06120, Germany. . 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. .; Institut für Pharmazie, Martin-Luther University of Halle-Wittenberg, Halle, 06120, Germany. .; Chemical and Bioactivity Information Centre, Department of Chemistry, University of Buea, Buea, South West Region, Cameroon. . 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. . 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. .; Moscow Institute of Physics and Technology, Dolgoprudny, Russia, 141700, Russia. . 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. . Proschak E; Institute of Pharmaceutical Chemistry, Goethe University, Frankfurt, 60438, Germany. . 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. . Cheeseright T; Cresset, Litlington, Cambridgeshire, SG8 0SS, UK. Renner G; Faculty of Chemistry, University of Applied Sciences Niederrhein, Krefeld, 47798, Germany. . 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. . Fourches D; Department of Chemistry, Bioinformatics Research Center, North Carolina State University, Raleigh, NC, 27695, USA. . 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. . Steudle A; Certara International, Martin-Kollar-Straße 17, 81829, München, Germany. . 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. . 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. . 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. .; 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. . 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. . 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. . 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. . Herrmann G; Georg Thieme Verlag KG, Stuttgart, 70469, Germany. Eigner-Pitto V; InfoChem GmbH, München, 81241, Germany. . Naß A; Institut für Pharmazie, Freie Universität Berlin, 14195, Berlin, Deutschland. . Kurczab R; Department of Medicinal Chemistry, Institute of Pharmacology Polish Academy of Sciences, 12 Smetna Street, 31-343, Cracow, Poland. . 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. . 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. . 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. . 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. . 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. . 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. . Rupp B; Structural Biology, AG Computational Chemistry/Drug Design, Leibniz-Institut für Molekulare Pharmakologie (FMP), 13125, Berlin, Germany. . 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. . Mathea M; Institute of Medicinal and Pharmaceutical Chemistry, Braunschweig University of Technology, Braunschweig, Germany. . 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. .; 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. . Kuhn MA; Institute of Pharmacy and Food Chemistry, University of Würzburg, 97074, Würzburg, Germany. . 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. . Ihlenfeldt WD; Xemistry GmbH, 61462, Königstein, Germany. . Pretzel J; Department of Chemistry and Chemical Biology, TU Dortmund University, Otto-Hahn-Str. 6, 44227, Dortmund, Germany. . Alhalabi Z; Institute of Pharmacy, Martin-Luther University Halle-Wittenberg, Halle-Wittenberg, Germany. . Fraczkiewicz R; Simulations Plus, Inc., Lancaster, CA, 93534, USA. . 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. . 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. . 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. 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Źródło:
Journal of cheminformatics [J Cheminform] 2016 Apr 26; Vol. 8 (Suppl 1), pp. 18. Date of Electronic Publication: 2016 Apr 26.
Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon i nto the PHENIX refinement package.
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