Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Marwin H. S. Segler"'
Publikováno v:
ACS Central Science, Vol 4, Iss 1, Pp 120-131 (2017)
In de novo drug design, computational strategies are used to generate novel molecules with good affinity to the desired biological target. In this work, we show that recurrent neural networks can be trained as generative models for molecular structur
Externí odkaz:
https://doaj.org/article/7a39575145a141cf9f675a73d24123e3
Publikováno v:
Chemical Society Reviews. 49:6154-6168
Machine learning (ML) has emerged as a general, problem-solving paradigm with many applications in computer vision, natural language processing, digital safety, or medicine. By recognizing complex patterns in data, ML bears the potential to modernise
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5f603611d4f5bc720cfe1a23fc67398b
https://doi.org/10.1039/c9cs00786e
https://doi.org/10.1039/c9cs00786e
Publikováno v:
Journal of Chemical Information and Modeling. 59:1096-1108
De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles. With the emergence of deep learning and neural generative models in many application areas, models for molecular design based on neural net
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f73d9b59ff6445626412b4d246d18b78
https://doi.org/10.1021/acs.jcim.8b00839
https://doi.org/10.1021/acs.jcim.8b00839
Publikováno v:
ACS Central Science, Vol 4, Iss 1, Pp 120-131 (2017)
ACS Central Science
ACS Central Science
In de novo drug design, computational strategies are used to generate novel molecules with good affinity to the desired biological target. In this work, we show that recurrent neural networks can be trained as generative models for molecular structur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::19cad1932b707180b9ac0b91509c2d89
https://doaj.org/article/7a39575145a141cf9f675a73d24123e3
https://doaj.org/article/7a39575145a141cf9f675a73d24123e3
Autor:
Marwin H. S. Segler, Mark P. Waller
Publikováno v:
Chemistry - A European Journal. 23:6118-6128
The ability to reason beyond established knowledge allows organic chemists to solve synthetic problems and invent novel transformations. Herein, we propose a model that mimics chemical reasoning, and formalises reaction prediction as finding missing
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7415136ff2ad5bcfd4d29ed85ce87658
https://doi.org/10.1002/chem.201604556
https://doi.org/10.1002/chem.201604556
Publikováno v:
Nature, 555, 604-610. NATURE PUBLISHING GROUP
Nature
Nature
To plan the syntheses of small organic molecules, chemists use retrosynthesis, a problem-solving technique in which target molecules are recursively transformed into increasingly simpler precursors. Computer-aided retrosynthesis would be a valuable t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::60c5068888d015a3b0161e28579b3a6d
http://hdl.handle.net/1887/69740
http://hdl.handle.net/1887/69740
Autor:
Mark P. Waller, Marwin H. S. Segler
Publikováno v:
Chemistry (Weinheim an der Bergstrasse, Germany). 23(25)
Reaction prediction and retrosynthesis are the cornerstones of organic chemistry. Rule-based expert systems have been the most widespread approach to computationally solve these two related challenges to date. However, reaction rules often fail becau
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4d57f061a752f2bacdb797609c9f0db5
https://pubmed.ncbi.nlm.nih.gov/28134452
https://pubmed.ncbi.nlm.nih.gov/28134452
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
Publikováno v:
ChemInform. 47
N-carbamoyl nitrones represent an important class of reagents for the synthesis of a variety of natural and biologically active compounds. These compounds are generally converted into valuable 4-isoxazolines upon cyclization reaction with dipolarophi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1de788d26391788e0764c32ebfeb7e0f
https://doi.org/10.1002/chin.201603128
https://doi.org/10.1002/chin.201603128
Autor:
Travers Ching, S. Joshua Swamidass, Anne E. Carpenter, Michael M. Hoffman, Gregory P. Way, Dave DeCaprio, Benjamin J. Lengerich, Avanti Shrikumar, Johnny Israeli, Zhiyong Lu, Austin Huang, Amr Alexandari, Christopher A. Lavender, Anthony Gitter, Enrico Ferrero, Jack Lanchantin, Evan M. Cofer, Brett K. Beaulieu-Jones, Wei Xie, Michael Zietz, Laura K. Wiley, Anshul Kundaje, Paul-Michael Agapow, Yifan Peng, Stephen Woloszynek, Jinbo Xu, Srinivas C. Turaga, Yanjun Qi, Brian T. Do, Marwin H. S. Segler, Alexandr A. Kalinin, Gail L. Rosen, Simina M. Boca, David J. Harris, Daniel Himmelstein, Casey S. Greene
Publikováno v:
Journal of the Royal Society Interface
Deep learning describes a class of machine learning algorithms that are capable of combining raw inputs into layers of intermediate features. These algorithms have recently shown impressive results across a variety of domains. Biology and medicine ar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e4d89592086434bb1a23d99876afb43e
https://doi.org/10.1098/rsif.2017.0387
https://doi.org/10.1098/rsif.2017.0387