Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Brian B. Masek"'
Autor:
Roman J. Dorfman, Victoria C. Francis, Bree L. Richey, Brian B. Masek, Stephan Nagy, Karen DuBrucq, David S. Baker, Farhad Soltanshahi
Publikováno v:
Journal of chemical information and modeling. 56(4)
We describe a "multistep reaction driven" evolutionary algorithm approach to de novo molecular design. Structures generated by the approach include a proposed synthesis path intended to aid the chemist in assessing the synthetic feasibility of the id
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::68cc713750f8f02056104fc731d261a5
https://pubmed.ncbi.nlm.nih.gov/27031173
https://pubmed.ncbi.nlm.nih.gov/27031173
Autor:
Uli Fechner, Chris de Graaf, Andrew E. Torda, Stefan Güssregen, Andreas Evers, Hans Matter, Gerhard Hessler, Nicola J. Richmond, Peter Schmidtke, Marwin H. S. Segler, Mark P. Waller, Stefanie Pleik, Joan-Emma Shea, Zachary Levine, Ryan Mullen, Karina van den Broek, Matthias Epple, Hubert Kuhn, Andreas Truszkowski, Achim Zielesny, Johannes Fraaije, Ruben Serral Gracia, Stefan M. Kast, Krishna C. Bulusu, Andreas Bender, Abraham Yosipof, Oren Nahum, Hanoch Senderowitz, Timo Krotzky, Robert Schulz, Gerhard Wolber, Stefan Bietz, Matthias Rarey, Markus O. Zimmermann, Andreas Lange, Manuel Ruff, Johannes Heidrich, Ionut Onlia, Thomas E. Exner, Frank M. Boeckler, Marcel Bermudez, Dzmitry S. Firaha, Oldamur Hollóczki, Barbara Kirchner, Christofer S. Tautermann, Andrea Volkamer, Sameh Eid, Samo Turk, Friedrich Rippmann, Simone Fulle, Noureldin Saleh, Giorgio Saladino, Francesco L. Gervasio, Elke Haensele, Lee Banting, David C. Whitley, Jana Sopkova-de Oliveira Santos, Ronan Bureau, Timothy Clark, Achim Sandmann, Harald Lanig, Patrick Kibies, Jochen Heil, Franziska Hoffgaard, Roland Frach, Julian Engel, Steven Smith, Debjit Basu, Daniel Rauh, Oliver Kohlbacher, Jonathan W. Essex, Michael S. Bodnarchuk, Gregory A. Ross, Arndt R. Finkelmann, Andreas H. Göller, Gisbert Schneider, Tamara Husch, Christoph Schütter, Andrea Balducci, Martin Korth, Fidele Ntie-Kang, Stefan Günther, Wolfgang Sippl, Luc Meva’a Mbaze, Conrad V. Simoben, Lydia L. Lifongo, Philip Judson, Jiří Barilla, Miloš V. Lokajíček, Hana Pisaková, Pavel Simr, Natalia Kireeva, Alexandre Petrov, Denis Ostroumov, Vitaly P. Solovev, Vladislav S. Pervov, Nils-Ole Friedrich, Kai Sommer, Johannes Kirchmair, Eugen Proschak, Julia Weber, Daniel Moser, Lena Kalinowski, Janosch Achenbach, Mark Mackey, Tim Cheeseright, Gerrit Renner, Torsten C. Schmidt, Jürgen Schram, Marion Egelkraut-Holtus, Albert van Oeyen, Tuomo Kalliokoski, Denis Fourches, Akachukwu Ibezim, Chika J. Mbah, Umale M. Adikwu, Ngozi J. Nwodo, Alexander Steudle, Brian B. Masek, Stephan Nagy, David Baker, Fred Soltanshahi, Roman Dorfman, Karen Dubrucq, Hitesh Patel, Oliver Koch, Florian Mrugalla, Qurrat U. Ain, Julian E. Fuchs, Robert M. Owen, Kiyoyuki Omoto, Rubben Torella, David C. Pryde, Robert Glen, Petr Hošek, Vojtěch Spiwok, Lewis H. Mervin, Ian Barrett, Mike Firth, David C. Murray, Lisa McWilliams, Qing Cao, Ola Engkvist, Dawid Warszycki, Marek Śmieja, Andrzej J. Bojarski, Natalia Aniceto, Alex Freitas, Taravat Ghafourian, Guido Herrmann, Valentina Eigner-Pitto, Alexandra Naß, Rafał Kurczab, Marcel B. Günther, Susanne Hennig, Felix M. Büttner, Christoph Schall, Adrian Sievers-Engler, Francesco Ansideri, Pierre Koch, Thilo Stehle, Stefan Laufer, Frank M. Böckler, Barbara Zdrazil, Floriane Montanari, Gerhard F. Ecker, Christoph Grebner, Anders Hogner, Johan Ulander, Karl Edman, Victor Guallar, Christian Tyrchan, Wolfgang Klute, Fredrik Bergström, Christian Kramer, Quoc Dat Nguyen, Steven Strohfeldt, Saraphina Böttcher, Tim Pongratz, Dominik Horinek, Bernd Rupp, Raed Al-Yamori, Michael Lisurek, Ronald Kühne, Filipe Furtado, Ludger Wessjohann, Miriam Mathea, Knut Baumann, Siti Zuraidah Mohamad-Zobir, Xianjun Fu, Tai-Ping Fan, Maximilian A. Kuhn, Christoph A. Sotriffer, Azedine Zoufir, Xitong Li, Lewis Mervin, Ellen Berg, Mark Polokoff, Wolf D. Ihlenfeldt, Jette Pretzel, Zayan Alhalabi, Robert Fraczkiewicz, Marvin Waldman, Robert D. Clark, Neem Shaikh, Prabha Garg, Alexander Kos, Hans-Jürgen Himmler, Christophe Jardin, Heinrich Sticht, Thomas B. Steinbrecher, Markus Dahlgren, Daniel Cappel, Teng Lin, Lingle Wang, Goran Krilov, Robert Abel, Richard Friesner, Woody Sherman, Ina A. Pöhner, Joanna Panecka, Rebecca C. Wade, Karen T. Schomburg, Matthias Hilbig, Christian Jäger, Vivien Wieczorek, Lance M. Westerhoff, Oleg Y. Borbulevych, Hans-Ulrich Demuth, Mirko Buchholz, Denis Schmidt, Thomas Rickmeyer, Peter Kolb, Sumit Mittal, Elsa Sánchez-García, Mauro S. Nogueira, Tiago B. Oliveira, Fernando B. da Costa, Thomas J. Schmidt
Publikováno v:
Journal of Cheminformatics
Author(s): Fechner, Uli; de Graaf, Chris; Torda, Andrew E; Gussregen, 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;
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6eca78888b7a469db81a26527587b73c
http://hdl.handle.net/10044/1/59365
http://hdl.handle.net/10044/1/59365
Autor:
David Aharony, Cyrus John Ohnmacht, William L. Rumsey, Bernstein Peter Robert, Gerard M. Koether, Brian B. Masek, Donald Andisik, Jeffrey S. Albert, Bruce Dembofsky
Publikováno v:
Bioorganic & Medicinal Chemistry. 12:2653-2669
Previously we reported on the synthesis and properties of a series of highly potent piperidinyl 2-subsituted-3-cyano-1-naphthamide NK1 antagonists that includes 3 and 4. Here we report our efforts to alleviate a troublesome atropisomeric property of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::25ad0c2d3aab022015ce9d266f63beaa
https://doi.org/10.1016/j.bmc.2004.03.015
https://doi.org/10.1016/j.bmc.2004.03.015
Autor:
John Evenden, William L. Rumsey, David Aharony, Brian B. Masek, Gerard M. Koether, William Potts, Cyrus John Ohnmacht, Bruce Dembofsky, Bernstein Peter Robert, Jeffrey S. Albert
Publikováno v:
Tetrahedron. 60:4337-4347
We have previously described a series of antagonists that showed high potency and selectivity for the NK1 receptor. However, these compounds also had the undesirable property of existing as a mixture of four interconverting rotational isomers. Throug
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a3f1c463f8b80a2afce01037953286c9
https://doi.org/10.1016/j.tet.2004.03.054
https://doi.org/10.1016/j.tet.2004.03.054
Autor:
J. S. Major, David A. Roberts, Michael Dennis, S. T. Russell, C. P. Allott, Robert James Pearce, Brian B. Masek, John Revill, A. A. Oldham, Eric Fisher, N. Rankine, Robert H. Bradbury
Publikováno v:
ChemInform. 24
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9d478855f0ca3a92f12168025eeba3c0
https://doi.org/10.1002/chin.199321171
https://doi.org/10.1002/chin.199321171
Publikováno v:
Journal of chemical information and modeling. 50(7)
NovoFLAP is a computer-aided de novo design tool that generates medicinally relevant ideas for ligand-based projects. The approach combines an evolutionary algorithm (EA-Inventor) with a powerful ligand-based scoring function that uses both molecular
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20233da8d0cde79edd7b0a79631854b9
https://pubmed.ncbi.nlm.nih.gov/20586434
https://pubmed.ncbi.nlm.nih.gov/20586434
Autor:
Arnold Harry Ratcliffe, J. S. Major, Keith Hopkinson Gibson, Christopher P. Allott, Simon Thomas Russell, Brian B. Masek, Andrew Peter Thomas, A. A. Oldham, David A. Roberts, Douglas A. Thomason
Publikováno v:
Journal of Medicinal Chemistry. 35:877-885
On the basis of an extension of the literature lead 1, a series of benzimidazoles have been synthesized and shown to be angiotensin II (AII) receptor antagonists. The structure-activity relationships of these new antagonists have been explored and th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6ad48f5186c1940dd36b2bbe4718c863
https://doi.org/10.1021/jm00083a011
https://doi.org/10.1021/jm00083a011
Autor:
Gunther Stahl, Phillip Cruz, Richard D. Cramer, Farhad Soltanshahi, Brian Campbell, William C. Curtiss, Brian B. Masek
Publikováno v:
ChemInform. 40
Multiple R-groups (monovalent fragments) are implicitly accessible within most of the molecular structures that populate large structural databases. R-group searching would desirably consider pIC50 contribution forecasts as well as ligand similaritie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5c78ea863f218ef284fcec653d235589
https://doi.org/10.1002/chin.200915217
https://doi.org/10.1002/chin.200915217
Autor:
William C. Curtiss, Richard D. Cramer, Brian B. Masek, Gunther Stahl, Phillip Cruz, Brian Campbell, Farhad Soltanshahi
Publikováno v:
Journal of chemical information and modeling. 48(11)
Multiple R-groups (monovalent fragments) are implicitly accessible within most of the molecular structures that populate large structural databases. R-group searching would desirably consider pIC50 contribution forecasts as well as ligand similaritie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::369c7286f86ac179442b7d3745162d6a
https://pubmed.ncbi.nlm.nih.gov/18956863
https://pubmed.ncbi.nlm.nih.gov/18956863
Publikováno v:
ChemInform. 39
Studies to assess the risks of revealing chemical structures by sharing various chemical descriptor data are presented. Descriptors examined include "Lipinski-like" properties, 2D-BCUT descriptors, and a high-dimensional "fingerprint-like" descriptor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d34e2519500b3fc8a679a517e236a360
https://doi.org/10.1002/chin.200821208
https://doi.org/10.1002/chin.200821208