11th German Conference on Chemoinformatics (GCC 2015) (English)
Free access
Fulda, Germany. 8–10 November 2015
- New search for: Fechner, Uli
- New search for: Graaf, Chris
- New search for: Torda, Andrew E.
- New search for: Güssregen, Stefan
- New search for: Evers, Andreas
- New search for: Matter, Hans
- New search for: Hessler, Gerhard
- New search for: Richmond, Nicola J.
- New search for: Schmidtke, Peter
- New search for: Segler, Marwin H. S.
- New search for: Waller, Mark P.
- New search for: Pleik, Stefanie
- New search for: Shea, Joan-Emma
- New search for: Levine, Zachary
- New search for: Mullen, Ryan
- New search for: Broek, Karina
- New search for: Epple, Matthias
- New search for: Kuhn, Hubert
- New search for: Truszkowski, Andreas
- New search for: Zielesny, Achim
- New search for: Fraaije, Johannes (Hans)
- New search for: Gracia, Ruben Serral
- New search for: Kast, Stefan M.
- New search for: Bulusu, Krishna C.
- New search for: Bender, Andreas
- New search for: Yosipof, Abraham
- New search for: Nahum, Oren
- New search for: Senderowitz, Hanoch
- New search for: Krotzky, Timo
- New search for: Schulz, Robert
- New search for: Wolber, Gerhard
- New search for: Bietz, Stefan
- New search for: Rarey, Matthias
- New search for: Zimmermann, Markus O.
- New search for: Lange, Andreas
- New search for: Ruff, Manuel
- New search for: Heidrich, Johannes
- New search for: Onlia, Ionut
- New search for: Exner, Thomas E.
- New search for: Boeckler, Frank M.
- New search for: Bermudez, Marcel
- New search for: Firaha, Dzmitry S.
- New search for: Hollóczki, Oldamur
- New search for: Kirchner, Barbara
- New search for: Tautermann, Christofer S.
- New search for: Volkamer, Andrea
- New search for: Eid, Sameh
- New search for: Turk, Samo
- New search for: Rippmann, Friedrich
- New search for: Fulle, Simone
- New search for: Saleh, Noureldin
- New search for: Saladino, Giorgio
- New search for: Gervasio, Francesco L.
- New search for: Haensele, Elke
- New search for: Banting, Lee
- New search for: Whitley, David C.
- New search for: Oliveira Santos, Jana Sopkova-de
- New search for: Bureau, Ronan
- New search for: Clark, Timothy
- New search for: Sandmann, Achim
- New search for: Lanig, Harald
- New search for: Kibies, Patrick
- New search for: Heil, Jochen
- New search for: Hoffgaard, Franziska
- New search for: Frach, Roland
- New search for: Engel, Julian
- New search for: Smith, Steven
- New search for: Basu, Debjit
- New search for: Rauh, Daniel
- New search for: Kohlbacher, Oliver
- New search for: Essex, Jonathan W.
- New search for: Bodnarchuk, Michael S.
- New search for: Ross, Gregory A.
- New search for: Finkelmann, Arndt R.
- New search for: Göller, Andreas H.
- New search for: Schneider, Gisbert
- New search for: Husch, Tamara
- New search for: Schütter, Christoph
- New search for: Balducci, Andrea
- New search for: Korth, Martin
- New search for: Ntie-Kang, Fidele
- New search for: Günther, Stefan
- New search for: Sippl, Wolfgang
- New search for: Mbaze, Luc Meva’a
- New search for: Simoben, Conrad V.
- New search for: Lifongo, Lydia L.
- New search for: Judson, Philip
- New search for: Barilla, Jiří
- New search for: Lokajíček, Miloš V.
- New search for: Pisaková, Hana
- New search for: Simr, Pavel
- New search for: Kireeva, Natalia
- New search for: Petrov, Alexandre
- New search for: Ostroumov, Denis
- New search for: Solovev, Vitaly P.
- New search for: Pervov, Vladislav S.
- New search for: Friedrich, Nils-Ole
- New search for: Sommer, Kai
- New search for: Kirchmair, Johannes
- New search for: Proschak, Eugen
- New search for: Weber, Julia
- New search for: Moser, Daniel
- New search for: Kalinowski, Lena
- New search for: Achenbach, Janosch
- New search for: Mackey, Mark
- New search for: Cheeseright, Tim
- New search for: Renner, Gerrit
- New search for: Schmidt, Torsten C.
- New search for: Schram, Jürgen
- New search for: Egelkraut-Holtus, Marion
- New search for: Oeyen, Albert
- New search for: Kalliokoski, Tuomo
- New search for: Fourches, Denis
- New search for: Ibezim, Akachukwu
- New search for: Mbah, Chika J.
- New search for: Adikwu, Umale M.
- New search for: Nwodo, Ngozi J.
- New search for: Steudle, Alexander
- New search for: Masek, Brian B.
- New search for: Nagy, Stephan
- New search for: Baker, David
- New search for: Soltanshahi, Fred
- New search for: Dorfman, Roman
- New search for: Dubrucq, Karen
- New search for: Patel, Hitesh
- New search for: Koch, Oliver
- New search for: Mrugalla, Florian
- New search for: Ain, Qurrat U.
- New search for: Fuchs, Julian E.
- New search for: Owen, Robert M.
- New search for: Omoto, Kiyoyuki
- New search for: Torella, Rubben
- New search for: Pryde, David C.
- New search for: Glen, Robert
- New search for: Hošek, Petr
- New search for: Spiwok, Vojtěch
- New search for: Mervin, Lewis H.
- New search for: Barrett, Ian
- New search for: Firth, Mike
- New search for: Murray, David C.
- New search for: McWilliams, Lisa
- New search for: Cao, Qing
- New search for: Engkvist, Ola
- New search for: Warszycki, Dawid
- New search for: Śmieja, Marek
- New search for: Bojarski, Andrzej J.
- New search for: Aniceto, Natalia
- New search for: Freitas, Alex
- New search for: Ghafourian, Taravat
- New search for: Herrmann, Guido
- New search for: Eigner-Pitto, Valentina
- New search for: Naß, Alexandra
- New search for: Kurczab, Rafał
- New search for: Günther, Marcel B.
- New search for: Hennig, Susanne
- New search for: Büttner, Felix M.
- New search for: Schall, Christoph
- New search for: Sievers-Engler, Adrian
- New search for: Ansideri, Francesco
- New search for: Koch, Pierre
- New search for: Stehle, Thilo
- New search for: Laufer, Stefan
- New search for: Böckler, Frank M.
- New search for: Zdrazil, Barbara
- New search for: Montanari, Floriane
- New search for: Ecker, Gerhard F.
- New search for: Grebner, Christoph
- New search for: Hogner, Anders
- New search for: Ulander, Johan
- New search for: Edman, Karl
- New search for: Guallar, Victor
- New search for: Tyrchan, Christian
- New search for: Klute, Wolfgang
- New search for: Bergström, Fredrik
- New search for: Kramer, Christian
- New search for: Nguyen, Quoc Dat
- New search for: Strohfeldt, Steven
- New search for: Böttcher, Saraphina
- New search for: Pongratz, Tim
- New search for: Horinek, Dominik
- New search for: Rupp, Bernd
- New search for: Al-Yamori, Raed
- New search for: Lisurek, Michael
- New search for: Kühne, Ronald
- New search for: Furtado, Filipe
- New search for: Wessjohann, Ludger
- New search for: Mathea, Miriam
- New search for: Baumann, Knut
- New search for: Mohamad-Zobir, Siti Zuraidah
- New search for: Fu, Xianjun
- New search for: Fan, Tai-Ping
- New search for: Kuhn, Maximilian A.
- New search for: Sotriffer, Christoph A.
- New search for: Zoufir, Azedine
- New search for: Li, Xitong
- New search for: Mervin, Lewis
- New search for: Berg, Ellen
- New search for: Polokoff, Mark
- New search for: Ihlenfeldt, Wolf D.
- New search for: Pretzel, Jette
- New search for: Alhalabi, Zayan
- New search for: Fraczkiewicz, Robert
- New search for: Waldman, Marvin
- New search for: Clark, Robert D.
- New search for: Shaikh, Neem
- New search for: Garg, Prabha
- New search for: Kos, Alexander
- New search for: Himmler, Hans-Jürgen
- New search for: Jardin, Christophe
- New search for: Sticht, Heinrich
- New search for: Steinbrecher, Thomas B.
- New search for: Dahlgren, Markus
- New search for: Cappel, Daniel
- New search for: Lin, Teng
- New search for: Wang, Lingle
- New search for: Krilov, Goran
- New search for: Abel, Robert
- New search for: Friesner, Richard
- New search for: Sherman, Woody
- New search for: Pöhner, Ina A.
- New search for: Panecka, Joanna
- New search for: Wade, Rebecca C.
- New search for: Schomburg, Karen T.
- New search for: Hilbig, Matthias
- New search for: Jäger, Christian
- New search for: Wieczorek, Vivien
- New search for: Westerhoff, Lance M.
- New search for: Borbulevych, Oleg Y.
- New search for: Demuth, Hans-Ulrich
- New search for: Buchholz, Mirko
- New search for: Schmidt, Denis
- New search for: Rickmeyer, Thomas
- New search for: Kolb, Peter
- New search for: Mittal, Sumit
- New search for: Sánchez-García, Elsa
- New search for: Nogueira, Mauro S.
- New search for: Oliveira, Tiago B.
- New search for: Costa, Fernando B.
- New search for: Schmidt, Thomas J.
- New search for: Fechner, Uli
- New search for: Graaf, Chris
- New search for: Torda, Andrew E.
- New search for: Güssregen, Stefan
- New search for: Evers, Andreas
- New search for: Matter, Hans
- New search for: Hessler, Gerhard
- New search for: Richmond, Nicola J.
- New search for: Schmidtke, Peter
- New search for: Segler, Marwin H. S.
- New search for: Waller, Mark P.
- New search for: Pleik, Stefanie
- New search for: Shea, Joan-Emma
- New search for: Levine, Zachary
- New search for: Mullen, Ryan
- New search for: Broek, Karina
- New search for: Epple, Matthias
- New search for: Kuhn, Hubert
- New search for: Truszkowski, Andreas
- New search for: Zielesny, Achim
- New search for: Fraaije, Johannes (Hans)
- New search for: Gracia, Ruben Serral
- New search for: Kast, Stefan M.
- New search for: Bulusu, Krishna C.
- New search for: Bender, Andreas
- New search for: Yosipof, Abraham
- New search for: Nahum, Oren
- New search for: Senderowitz, Hanoch
- New search for: Krotzky, Timo
- New search for: Schulz, Robert
- New search for: Wolber, Gerhard
- New search for: Bietz, Stefan
- New search for: Rarey, Matthias
- New search for: Zimmermann, Markus O.
- New search for: Lange, Andreas
- New search for: Ruff, Manuel
- New search for: Heidrich, Johannes
- New search for: Onlia, Ionut
- New search for: Exner, Thomas E.
- New search for: Boeckler, Frank M.
- New search for: Bermudez, Marcel
- New search for: Firaha, Dzmitry S.
- New search for: Hollóczki, Oldamur
- New search for: Kirchner, Barbara
- New search for: Tautermann, Christofer S.
- New search for: Volkamer, Andrea
- New search for: Eid, Sameh
- New search for: Turk, Samo
- New search for: Rippmann, Friedrich
- New search for: Fulle, Simone
- New search for: Saleh, Noureldin
- New search for: Saladino, Giorgio
- New search for: Gervasio, Francesco L.
- New search for: Haensele, Elke
- New search for: Banting, Lee
- New search for: Whitley, David C.
- New search for: Oliveira Santos, Jana Sopkova-de
- New search for: Bureau, Ronan
- New search for: Clark, Timothy
- New search for: Sandmann, Achim
- New search for: Lanig, Harald
- New search for: Kibies, Patrick
- New search for: Heil, Jochen
- New search for: Hoffgaard, Franziska
- New search for: Frach, Roland
- New search for: Engel, Julian
- New search for: Smith, Steven
- New search for: Basu, Debjit
- New search for: Rauh, Daniel
- New search for: Kohlbacher, Oliver
- New search for: Essex, Jonathan W.
- New search for: Bodnarchuk, Michael S.
- New search for: Ross, Gregory A.
- New search for: Finkelmann, Arndt R.
- New search for: Göller, Andreas H.
- New search for: Schneider, Gisbert
- New search for: Husch, Tamara
- New search for: Schütter, Christoph
- New search for: Balducci, Andrea
- New search for: Korth, Martin
- New search for: Ntie-Kang, Fidele
- New search for: Günther, Stefan
- New search for: Sippl, Wolfgang
- New search for: Mbaze, Luc Meva’a
- New search for: Simoben, Conrad V.
- New search for: Lifongo, Lydia L.
- New search for: Judson, Philip
- New search for: Barilla, Jiří
- New search for: Lokajíček, Miloš V.
- New search for: Pisaková, Hana
- New search for: Simr, Pavel
- New search for: Kireeva, Natalia
- New search for: Petrov, Alexandre
- New search for: Ostroumov, Denis
- New search for: Solovev, Vitaly P.
- New search for: Pervov, Vladislav S.
- New search for: Friedrich, Nils-Ole
- New search for: Sommer, Kai
- New search for: Kirchmair, Johannes
- New search for: Proschak, Eugen
- New search for: Weber, Julia
- New search for: Moser, Daniel
- New search for: Kalinowski, Lena
- New search for: Achenbach, Janosch
- New search for: Mackey, Mark
- New search for: Cheeseright, Tim
- New search for: Renner, Gerrit
- New search for: Schmidt, Torsten C.
- New search for: Schram, Jürgen
- New search for: Egelkraut-Holtus, Marion
- New search for: Oeyen, Albert
- New search for: Kalliokoski, Tuomo
- New search for: Fourches, Denis
- New search for: Ibezim, Akachukwu
- New search for: Mbah, Chika J.
- New search for: Adikwu, Umale M.
- New search for: Nwodo, Ngozi J.
- New search for: Steudle, Alexander
- New search for: Masek, Brian B.
- New search for: Nagy, Stephan
- New search for: Baker, David
- New search for: Soltanshahi, Fred
- New search for: Dorfman, Roman
- New search for: Dubrucq, Karen
- New search for: Patel, Hitesh
- New search for: Koch, Oliver
- New search for: Mrugalla, Florian
- New search for: Ain, Qurrat U.
- New search for: Fuchs, Julian E.
- New search for: Owen, Robert M.
- New search for: Omoto, Kiyoyuki
- New search for: Torella, Rubben
- New search for: Pryde, David C.
- New search for: Glen, Robert
- New search for: Hošek, Petr
- New search for: Spiwok, Vojtěch
- New search for: Mervin, Lewis H.
- New search for: Barrett, Ian
- New search for: Firth, Mike
- New search for: Murray, David C.
- New search for: McWilliams, Lisa
- New search for: Cao, Qing
- New search for: Engkvist, Ola
- New search for: Warszycki, Dawid
- New search for: Śmieja, Marek
- New search for: Bojarski, Andrzej J.
- New search for: Aniceto, Natalia
- New search for: Freitas, Alex
- New search for: Ghafourian, Taravat
- New search for: Herrmann, Guido
- New search for: Eigner-Pitto, Valentina
- New search for: Naß, Alexandra
- New search for: Kurczab, Rafał
- New search for: Günther, Marcel B.
- New search for: Hennig, Susanne
- New search for: Büttner, Felix M.
- New search for: Schall, Christoph
- New search for: Sievers-Engler, Adrian
- New search for: Ansideri, Francesco
- New search for: Koch, Pierre
- New search for: Stehle, Thilo
- New search for: Laufer, Stefan
- New search for: Böckler, Frank M.
- New search for: Zdrazil, Barbara
- New search for: Montanari, Floriane
- New search for: Ecker, Gerhard F.
- New search for: Grebner, Christoph
- New search for: Hogner, Anders
- New search for: Ulander, Johan
- New search for: Edman, Karl
- New search for: Guallar, Victor
- New search for: Tyrchan, Christian
- New search for: Klute, Wolfgang
- New search for: Bergström, Fredrik
- New search for: Kramer, Christian
- New search for: Nguyen, Quoc Dat
- New search for: Strohfeldt, Steven
- New search for: Böttcher, Saraphina
- New search for: Pongratz, Tim
- New search for: Horinek, Dominik
- New search for: Rupp, Bernd
- New search for: Al-Yamori, Raed
- New search for: Lisurek, Michael
- New search for: Kühne, Ronald
- New search for: Furtado, Filipe
- New search for: Wessjohann, Ludger
- New search for: Mathea, Miriam
- New search for: Baumann, Knut
- New search for: Mohamad-Zobir, Siti Zuraidah
- New search for: Fu, Xianjun
- New search for: Fan, Tai-Ping
- New search for: Kuhn, Maximilian A.
- New search for: Sotriffer, Christoph A.
- New search for: Zoufir, Azedine
- New search for: Li, Xitong
- New search for: Mervin, Lewis
- New search for: Berg, Ellen
- New search for: Polokoff, Mark
- New search for: Ihlenfeldt, Wolf D.
- New search for: Pretzel, Jette
- New search for: Alhalabi, Zayan
- New search for: Fraczkiewicz, Robert
- New search for: Waldman, Marvin
- New search for: Clark, Robert D.
- New search for: Shaikh, Neem
- New search for: Garg, Prabha
- New search for: Kos, Alexander
- New search for: Himmler, Hans-Jürgen
- New search for: Jardin, Christophe
- New search for: Sticht, Heinrich
- New search for: Steinbrecher, Thomas B.
- New search for: Dahlgren, Markus
- New search for: Cappel, Daniel
- New search for: Lin, Teng
- New search for: Wang, Lingle
- New search for: Krilov, Goran
- New search for: Abel, Robert
- New search for: Friesner, Richard
- New search for: Sherman, Woody
- New search for: Pöhner, Ina A.
- New search for: Panecka, Joanna
- New search for: Wade, Rebecca C.
- New search for: Schomburg, Karen T.
- New search for: Hilbig, Matthias
- New search for: Jäger, Christian
- New search for: Wieczorek, Vivien
- New search for: Westerhoff, Lance M.
- New search for: Borbulevych, Oleg Y.
- New search for: Demuth, Hans-Ulrich
- New search for: Buchholz, Mirko
- New search for: Schmidt, Denis
- New search for: Rickmeyer, Thomas
- New search for: Kolb, Peter
- New search for: Mittal, Sumit
- New search for: Sánchez-García, Elsa
- New search for: Nogueira, Mauro S.
- New search for: Oliveira, Tiago B.
- New search for: Costa, Fernando B.
- New search for: Schmidt, Thomas J.
In:
Journal of Cheminformatics
;
8
, 1
;
1-27
;
2016
-
ISSN:
- Article (Journal) / Electronic Resource
-
Title:11th German Conference on Chemoinformatics (GCC 2015)
-
Subtitle:Fulda, Germany. 8–10 November 2015
-
Contributors:Fechner, Uli ( author ) / Graaf, Chris ( author ) / Torda, Andrew E. ( author ) / Güssregen, Stefan ( author ) / Evers, Andreas ( author ) / Matter, Hans ( author ) / Hessler, Gerhard ( author ) / Richmond, Nicola J. ( author ) / Schmidtke, Peter ( author ) / Segler, Marwin H. S. ( author )
-
Published in:Journal of Cheminformatics ; 8, 1 ; 1-27
-
Publisher:
- New search for: Springer International Publishing
-
Place of publication:Cham
-
Publication date:2016-04-01
-
Size:27 pages
-
ISSN:
-
DOI:
-
Type of media:Article (Journal)
-
Type of material:Electronic Resource
-
Language:English
-
Keywords:
-
Source:
Table of contents – Volume 8, Issue 1
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
-
The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTSTetko, Igor V. / Lowe, Daniel / Williams, Antony J. et al. | 2016
- 1
-
ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modelingLei, Tailong / Li, Youyong / Song, Yunlong / Li, Dan / Sun, Huiyong / Hou, Tingjun et al. | 2016
- 1
-
Bridging experiment and theory: a template for unifying NMR data and electronic structure calculationsBrown, David M. L. / Cho, Herman / Jong, Wibe A. et al. | 2016
- 1
-
libChEBI: an API for accessing the ChEBI databaseSwainston, Neil / Hastings, Janna / Dekker, Adriano / Muthukrishnan, Venkatesh / May, John / Steinbeck, Christoph / Mendes, Pedro et al. | 2016
- 1
-
Collaborative decision support and documentation in chemical safety with KnowSECBaumeister, Joachim / Striffler, Albrecht / Brandt, Marc / Neumann, Michael et al. | 2016
- 1
-
Literature information in PubChem: associations between PubChem records and scientific articlesKim, Sunghwan / Thiessen, Paul A. / Cheng, Tiejun / Yu, Bo / Shoemaker, Benjamin A. / Wang, Jiyao / Bolton, Evan E. / Wang, Yanli / Bryant, Stephen H. et al. | 2016
- 1
-
Leveraging 3D chemical similarity, target and phenotypic data in the identification of drug-protein and drug-adverse effect associationsVilar, Santiago / Hripcsak, George et al. | 2016
- 1
-
The Open Spectral Database: an open platform for sharing and searching spectral dataChalk, Stuart J. et al. | 2016
- 1
-
Effects of using structured templates for recalling chemistry experimentsWilloughby, Cerys / Logothetis, Thomas A. / Frey, Jeremy G. et al. | 2016
- 1
-
Bioalerts: a python library for the derivation of structural alerts from bioactivity and toxicity data setsCortes-Ciriano, Isidro et al. | 2016
- 1
-
DASPfind: new efficient method to predict drug–target interactionsBa-alawi, Wail / Soufan, Othman / Essack, Magbubah / Kalnis, Panos / Bajic, Vladimir B. et al. | 2016
- 1
-
A graph-based approach to construct target-focused libraries for virtual screeningNaderi, Misagh / Alvin, Chris / Ding, Yun / Mukhopadhyay, Supratik / Brylinski, Michal et al. | 2016
- 1
-
Advanced SPARQL querying in small molecule databasesGalgonek, Jakub / Hurt, Tomáš / Michlíková, Vendula / Onderka, Petr / Schwarz, Jan / Vondrášek, Jiří et al. | 2016
- 1
-
Jmol SMILES and Jmol SMARTS: specifications and applicationsHanson, Robert M. et al. | 2016
- 1
-
Evolution of DFT studies in view of a scientometric perspectiveHaunschild, Robin / Barth, Andreas / Marx, Werner et al. | 2016
- 1
-
Impact of similarity threshold on the topology of molecular similarity networks and clustering outcomesZahoránszky-Kőhalmi, Gergely / Bologa, Cristian G. / Oprea, Tudor I. et al. | 2016
- 1
-
Geomfinder: a multi-feature identifier of similar three-dimensional protein patterns: a ligand-independent approachNúñez-Vivanco, Gabriel / Valdés-Jiménez, Alejandro / Besoaín, Felipe / Reyes-Parada, Miguel et al. | 2016
- 1
-
Are the physicochemical properties of antibacterial compounds really different from other drugs?Ebejer, Jean-Paul / Charlton, Michael H. / Finn, Paul W. et al. | 2016
- 1
-
Large-scale ligand-based predictive modelling using support vector machinesAlvarsson, Jonathan / Lampa, Samuel / Schaal, Wesley / Andersson, Claes / Wikberg, Jarl E. S. / Spjuth, Ola et al. | 2016
- 1
-
ILPC: simple chemometric tool supporting the design of ionic liquidsBarycki, Maciej / Sosnowska, Anita / Piotrowska, Magdalena / Urbaszek, Piotr / Rybinska, Anna / Grzonkowska, Monika / Puzyn, Tomasz et al. | 2016
- 1
-
Recognizing chemicals in patents: a comparative analysisHabibi, Maryam / Wiegandt, David Luis / Schmedding, Florian / Leser, Ulf et al. | 2016
- 1
-
ChemEngine: harvesting 3D chemical structures of supplementary data from PDF filesKarthikeyan, Muthukumarasamy / Vyas, Renu et al. | 2016
- 1
-
Programmatic conversion of crystal structures into 3D printable files using JmolScalfani, Vincent F. / Williams, Antony J. / Tkachenko, Valery / Karapetyan, Karen / Pshenichnov, Alexey / Hanson, Robert M. / Liddie, Jahred M. / Bara, Jason E. et al. | 2016
- 1
-
Improving chemical similarity ensemble approach in target predictionWang, Zhonghua / Liang, Lu / Yin, Zheng / Lin, Jianping et al. | 2016
- 1
-
IDAAPM: integrated database of ADMET and adverse effects of predictive modeling based on FDA approved drug dataLegehar, Ashenafi / Xhaard, Henri / Ghemtio, Leo et al. | 2016
- 1
-
Ligand-based virtual screening interface between PyMOL and LiSiCADilip, Athira / Lešnik, Samo / Štular, Tanja / Janežič, Dušanka / Konc, Janez et al. | 2016
- 1
-
Examining the predictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasetsGarcía-Jacas, César R. / Contreras-Torres, Ernesto / Marrero-Ponce, Yovani / Pupo-Meriño, Mario / Barigye, Stephen J. / Cabrera-Leyva, Lisset et al. | 2016
- 1
-
Ligand cluster-based protein network and ePlatton, a multi-target ligand finderDu, Yu / Shi, Tieliu et al. | 2016
- 1
-
Molmil: a molecular viewer for the PDB and beyondBekker, Gert-Jan / Nakamura, Haruki / Kinjo, Akira R. et al. | 2016
- 1
-
Rocker: Open source, easy-to-use tool for AUC and enrichment calculations and ROC visualizationLätti, Sakari / Niinivehmas, Sanna / Pentikäinen, Olli T. et al. | 2016
- 1
-
Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistryArshad, Junaid / Hoffmann, Alexander / Gesing, Sandra / Grunzke, Richard / Krüger, Jens / Kiss, Tamas / Herres-Pawlis, Sonja / Terstyanszky, Gabor et al. | 2016
- 1
-
LA-iMageS: a software for elemental distribution bioimaging using LA–ICP–MS dataLópez-Fernández, Hugo / S. Pessôa, Gustavo / Arruda, Marco A. Z. / Capelo-Martínez, José L. / Fdez-Riverola, Florentino / Glez-Peña, Daniel / Reboiro-Jato, Miguel et al. | 2016
- 1
-
osFP: a web server for predicting the oligomeric states of fluorescent proteinsSimeon, Saw / Shoombuatong, Watshara / Anuwongcharoen, Nuttapat / Preeyanon, Likit / Prachayasittikul, Virapong / Wikberg, Jarl E. S. / Nantasenamat, Chanin et al. | 2016
- 1
-
vSDC: a method to improve early recognition in virtual screening when limited experimental resources are availableChaput, Ludovic / Martinez-Sanz, Juan / Quiniou, Eric / Rigolet, Pascal / Saettel, Nicolas / Mouawad, Liliane et al. | 2016
- 1
-
Discriminating agonist and antagonist ligands of the nuclear receptors using 3D-pharmacophoresLagarde, Nathalie / Delahaye, Solenne / Zagury, Jean-François / Montes, Matthieu et al. | 2016
- 1
-
An ensemble model of QSAR tools for regulatory risk assessmentPradeep, Prachi / Povinelli, Richard J. / White, Shannon / Merrill, Stephen J. et al. | 2016
- 1
-
Improving chemical disease relation extraction with rich features and weakly labeled dataPeng, Yifan / Wei, Chih-Hsuan / Lu, Zhiyong et al. | 2016
- 1
-
Prediction of reacting atoms for the major biotransformation reactions of organic xenobioticsRudik, Anastasia V. / Dmitriev, Alexander V. / Lagunin, Alexey A. / Filimonov, Dmitry A. / Poroikov, Vladimir V. et al. | 2016
- 1
-
Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learningMontanari, Floriane / Zdrazil, Barbara / Digles, Daniela / Ecker, Gerhard F. et al. | 2016
- 1
-
Terminology spectrum analysis of natural-language chemical documents: term-like phrases retrieval routineAlperin, Boris L. / Kuzmin, Andrey O. / Ilina, Ludmila Yu. / Gusev, Vladimir D. / Salomatina, Natalia V. / Parmon, Valentin N. et al. | 2016
- 1
-
bSiteFinder, an improved protein-binding sites prediction server based on structural alignment: more accurate and less time-consumingGao, Jun / Zhang, Qingchen / Liu, Min / Zhu, Lixin / Wu, Dingfeng / Cao, Zhiwei / Zhu, Ruixin et al. | 2016
- 1
-
NEEMP: software for validation, accurate calculation and fast parameterization of EEM chargesRaček, Tomáš / Pazúriková, Jana / Svobodová Vařeková, Radka / Geidl, Stanislav / Křenek, Aleš / Falginella, Francesco Luca / Horský, Vladimír / Hejret, Václav / Koča, Jaroslav et al. | 2016
- 1
-
ClassyFire: automated chemical classification with a comprehensive, computable taxonomyDjoumbou Feunang, Yannick / Eisner, Roman / Knox, Craig / Chepelev, Leonid / Hastings, Janna / Owen, Gareth / Fahy, Eoin / Steinbeck, Christoph / Subramanian, Shankar / Bolton, Evan et al. | 2016
- 1
-
How frequently do clusters occur in hierarchical clustering analysis? A graph theoretical approach to studying ties in proximityLeal, Wilmer / Llanos, Eugenio J. / Restrepo, Guillermo / Suárez, Carlos F. / Patarroyo, Manuel Elkin et al. | 2016
- 1
-
MetFrag relaunched: incorporating strategies beyond in silico fragmentationRuttkies, Christoph / Schymanski, Emma L. / Wolf, Sebastian / Hollender, Juliane / Neumann, Steffen et al. | 2016
- 1
-
“Ask Ernö”: a self-learning tool for assignment and prediction of nuclear magnetic resonance spectraCastillo, Andrés M. / Bernal, Andrés / Dieden, Reiner / Patiny, Luc / Wist, Julien et al. | 2016
- 1
-
XMetDB: an open access database for xenobiotic metabolismSpjuth, Ola / Rydberg, Patrik / Willighagen, Egon L. / Evelo, Chris T. / Jeliazkova, Nina et al. | 2016
- 1
-
Benchmark of four popular virtual screening programs: construction of the active/decoy dataset remains a major determinant of measured performanceChaput, Ludovic / Martinez-Sanz, Juan / Saettel, Nicolas / Mouawad, Liliane et al. | 2016
- 1
-
Consensus Diversity Plots: a global diversity analysis of chemical librariesGonzález-Medina, Mariana / Prieto-Martínez, Fernando D. / Owen, John R. / Medina-Franco, José L. et al. | 2016
- 1
-
Utilizing maximal frequent itemsets and social network analysis for HIV data analysisKoçak, Yunuscan / Özyer, Tansel / Alhajj, Reda et al. | 2016
- 1
-
Post-acquisition filtering of salt cluster artefacts for LC-MS based human metabolomic studiesMcMillan, A. / Renaud, J. B. / Gloor, G. B. / Reid, G. / Sumarah, M. W. et al. | 2016
- 1
-
Towards agile large-scale predictive modelling in drug discovery with flow-based programming design principlesLampa, Samuel / Alvarsson, Jonathan / Spjuth, Ola et al. | 2016
- 1
-
Mapping the 3D structures of small molecule binding sitesMeyers, Joshua / Brown, Nathan / Blagg, Julian et al. | 2016
- 1
-
11th German Conference on Chemoinformatics (GCC 2015)Fechner, Uli / Graaf, Chris / Torda, Andrew E. / Güssregen, Stefan / Evers, Andreas / Matter, Hans / Hessler, Gerhard / Richmond, Nicola J. / Schmidtke, Peter / Segler, Marwin H. S. et al. | 2016
- 1
-
Web-based 3D-visualization of the DrugBank chemical spaceAwale, Mahendra / Reymond, Jean-Louis et al. | 2016
- 1
-
AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock VinaKoebel, Mathew R. / Schmadeke, Grant / Posner, Richard G. / Sirimulla, Suman et al. | 2016
- 1
-
Mixtures, metabolites, ionic liquids: a new measure to evaluate similarity between complex chemical systemsMauri, Andrea / Ballabio, Davide / Todeschini, Roberto / Consonni, Viviana et al. | 2016
- 1
-
Computational methods for prediction of in vitro effects of new chemical structuresBanerjee, Priyanka / Siramshetty, Vishal B. / Drwal, Malgorzata N. / Preissner, Robert et al. | 2016
- 1
-
Similar compounds versus similar conformers: complementarity between PubChem 2-D and 3-D neighboring setsKim, Sunghwan / Bolton, Evan E. / Bryant, Stephen H. et al. | 2016
- 1
-
DRABAL: novel method to mine large high-throughput screening assays using Bayesian active learningSoufan, Othman / Ba-Alawi, Wail / Afeef, Moataz / Essack, Magbubah / Kalnis, Panos / Bajic, Vladimir B. et al. | 2016
- 1
-
A novel applicability domain technique for mapping predictive reliability across the chemical space of a QSAR: reliability-density neighbourhoodAniceto, Natália / Freitas, Alex A. / Bender, Andreas / Ghafourian, Taravat et al. | 2016
- 1
-
Badapple: promiscuity patterns from noisy evidenceYang, Jeremy J. / Ursu, Oleg / Lipinski, Christopher A. / Sklar, Larry A. / Oprea, Tudor I. / Bologa, Cristian G. et al. | 2016
- 1
-
GPURFSCREEN: a GPU based virtual screening tool using random forest classifierJayaraj, P. B. / Ajay, Mathias K. / Nufail, M. / Gopakumar, G. / Jaleel, U. C. A. et al. | 2016
- 1
-
A machine learning correction for DFT non-covalent interactions based on the S22, S66 and X40 benchmark databasesGao, Ting / Li, Hongzhi / Li, Wenze / Li, Lin / Fang, Chao / Li, Hui / Hu, LiHong / Lu, Yinghua / Su, Zhong-Min et al. | 2016
- 1
-
BioTriangle: a web-accessible platform for generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactionsDong, Jie / Yao, Zhi-Jiang / Wen, Ming / Zhu, Min-Feng / Wang, Ning-Ning / Miao, Hong-Yu / Lu, Ai-Ping / Zeng, Wen-Bin / Cao, Dong-Sheng et al. | 2016
- 1
-
Comparing structural fingerprints using a literature-based similarity benchmarkO’Boyle, Noel M. / Sayle, Roger A. et al. | 2016
- 1
-
SciData: a data model and ontology for semantic representation of scientific dataChalk, Stuart J. et al. | 2016
- 1
-
Filtered circular fingerprints improve either prediction or runtime performance while retaining interpretabilityGütlein, Martin / Kramer, Stefan et al. | 2016
- 1
-
Scaffold analysis of PubChem database as background for hierarchical scaffold-based visualizationVelkoborsky, Jakub / Hoksza, David et al. | 2016
- 1
-
Fragmentation trees reloadedBöcker, Sebastian / Dührkop, Kai et al. | 2016
- 1
-
Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystalsOkhotnikov, Kirill / Charpentier, Thibault / Cadars, Sylvian et al. | 2016
- 1
-
Erratum to: Impact of similarity threshold on the topology of molecular similarity networks and clustering outcomesZahoránszky-Kőhalmi, Gergely / Bologa, Cristian G. / Ursu, Oleg / Oprea, Tudor I. et al. | 2016
- 1
-
Cheminformatics analysis of the AR agonist and antagonist datasets in PubChemHao, Ming / Bryant, Stephen H. / Wang, Yanli et al. | 2016
- 1
-
An activity canyon characterization of the pharmacological topographyKulkarni, Varsha S. / Wild, David J. et al. | 2016