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

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

Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity

Autor: Peter Willett, Simon J. F. Macdonald, George Papadatos, Muhammad Alkarouri, Nicola J. Richmond, Gianpaolo Bravi, Anthony William James Cooper, Stephen D. Pickett, Visakan Kadirkamanathan, Christopher N. Luscombe, Jameed Hussain, Valerie J. Gillet, John Martin Pritchard

Publikováno v: Journal of Chemical Information and Modeling. 50:1872-1886

Previous studies of the analysis of molecular matched pairs (MMPs) have often assumed that the effect of a substructural transformation on a molecular property is independent of the context (i.e., the local structural environment in which that transf

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aab1b1f59f7c37cd5840e92aeddb43b8
https://doi.org/10.1021/ci100258p

GALAHAD: 1. Pharmacophore identification by hypermolecular alignment of ligands in 3D

Autor: Philippa R. N. Wolohan, Robert D. Clark, Peter Willett, Charlene A. Abrams, Edmond J. Abrahamian, Nicola J. Richmond

Publikováno v: Journal of Computer-Aided Molecular Design. 20:567-587

Alignment of multiple ligands based on shared pharmacophoric and pharmacosteric features is a long-recognized challenge in drug discovery and development. This is particularly true when the spatial overlap between structures is incomplete, in which c

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c5a6ed7ae4631f86d92bda3b9cc879eb
https://doi.org/10.1007/s10822-006-9082-y

A STRATIFICATION FOR VARIETIES OF MODULES

Autor: Nicola J. Richmond

Publikováno v: Bulletin of the London Mathematical Society. 33:565-577

This paper introduces a stratification of the variety of modules of a fixed dimension over a finite-dimensional algebra. For a large and interesting class of algebras, called subfinite, this stratification is used to compute the dimension of this var

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3f713370f765ab10307c8f35b276ea0c
https://doi.org/10.1112/s0024609301008189

Alignment of three-dimensional molecules using an image recognition algorithm

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

Publikováno v: Journal of molecular graphicsmodelling. 23(2)

This paper describes a novel approach, based on image recognition in two dimensions, for the atom-based alignment of two rigid molecules in three dimensions. The atoms are characterised by their partial charges and their positions relative to the rem

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a16b76054d99de1745ec9f465d2f193f
https://pubmed.ncbi.nlm.nih.gov/15363461