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Publication search results
found 68 matches
- 2011
- Alberto Del Rio, Arménio Jorge Moura Barbosa, Fabiana Caporuscio:
Use of large multiconformational databases with structure-based pharmacophore models for fast screening of commercial compound collections. J. Cheminformatics 3(S-1): 27 (2011) - Jens Krüger, Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, André Brinkmann, Gregor Fels, Sandra Gesing, Richard Grunzke, Oliver Kohlbacher, Nico Kruber, Ulrich Lang, Lars Packschies, Ralph Müller-Pfefferkorn, Sonja Herres-Pawlis, Patrick Schäfer, Hans-Günther Schmalz, Thomas Steinke, Klaus-Dieter Warzecha, Martin Wewior:
Molecular simulation grid. J. Cheminformatics 3(S-1): 17 (2011) - Janosch Achenbach, Ewgenij Proschak:
Rational, computer-aided design of multi-target ligands. J. Cheminformatics 3(S-1): 10 (2011) - Stefan Bietz, Sascha Urbaczek, Matthias Rarey:
Hydrogen placement in protein-ligand complexes under consideration of tautomerism. J. Cheminformatics 3(S-1): 13 (2011) - Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, André Brinkmann, Ines dos Santos Vieira, Gregor Fels, Sandra Gesing, Richard Grunzke, Sonja Herres-Pawlis, Oliver Kohlbacher, Nico Kruber, Jens Krüger, Ulrich Lang, Lars Packschies, Ralph Müller-Pfefferkorn, Patrick Schäfer, Hans-Günther Schmalz, Thomas Steinke, Klaus-Dieter Warzecha, Martin Wewior:
MoSGrid - a molecular simulation grid as a new tool in computational chemistry, biology and material science. J. Cheminformatics 3(S-1): 14 (2011) - Fabian Bös, Ulrike Uhrig, Brian B. Masek, James R. Damewood:
Muse+TriposScore: a ligand-based de novo design approach. J. Cheminformatics 3(S-1): 26 (2011) - Welchy Cavalcanti, Michael Hoffmann, Marc Amkreutz, Peter Schiffels:
Computational nanotechnology for functional coatings. J. Cheminformatics 3(S-1): 24 (2011) - Szabolcs Csepregi, Nóra Máté, Róbert Wágner, Tamás Csizmazia, Szilárd Dóránt, Erika Bíró, Tim Dudgeon, Ali Baharev, Ferenc Csizmadia:
Representation of Markush structures: from molecules toward patents. J. Cheminformatics 3(S-1): 7 (2011) - Paul Czodrowski, Chresten R. Søndergaard, Sebastian Dohm, Gerhard Klebe, Jens Erik Nielsen:
LigpKa - a database of pKa values for small molecule ligands designed for the use in structure-based pKa calculations. J. Cheminformatics 3(S-1): 21 (2011) - Andrew Dalke:
chemfp - fast and portable fingerprint formats and tools. J. Cheminformatics 3(S-1): 12 (2011) - Jan Dreher, Knut Baumann:
Comparison of ATP binding sites using structure-based similarity methods and molecular interaction fields. J. Cheminformatics 3(S-1): 34 (2011) - Jianxin Duan, G. Madhavi Sastry, Steven L. Dixon, Jeffrey F. Lowrie, Woody Sherman:
Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods. J. Cheminformatics 3(S-1): 1 (2011) - Hans-Christian Ehrlich, Matthias Rarey:
Searching substructures in fragment spaces. J. Cheminformatics 3(S-1): 11 (2011) - Brigitta Elsässer, Gregor Fels:
Atomistic details of the phosphodiester cleavage of ribonuclease H. J. Cheminformatics 3(S-1): 25 (2011) - Colleen Fitzpatrick:
Hand in the snow. J. Cheminformatics 3(S-1): 1 (2011) - Johannes G. E. M. Fraaije, Rubèn Serral Gracià:
Composite multiscale chemical informatics for formulations: challenges and solutions. J. Cheminformatics 3(S-1): 13 (2011) - Simone Fulle, Holger Gohlke:
Constraint counting on RNA and ribosomal structures: linking flexibility and function. J. Cheminformatics 3(S-1): 11 (2011) - Jürgen Gmehling:
Thermodynamic models and factual data banks - ideal tools for the development of chemical processes. J. Cheminformatics 3(S-1): 15 (2011) - Holger Gohlke, Alexander Metz, Christopher Pfleger, Dennis M. Krüger, Sina Kazemi:
Towards targeting protein-protein interfaces with small molecules. J. Cheminformatics 3(S-1): 21 (2011) - Sascha K. Goll, Daniel Himmel, Ivo Leito, Ingo Krossing:
Quantum chemical calculations on a unified pH scale for all phases. J. Cheminformatics 3(S-1): 23 (2011) - Wolfgang Guba, Daniel Stoffler:
Cross-project HTS-datamining. J. Cheminformatics 3(S-1): 2 (2011) - Janna Hastings, Nico Adams, Marcus Ennis, Duncan Hull, Christoph Steinbeck:
Chemical ontologies: what are they, what are they for and what are the challenges. J. Cheminformatics 3(S-1): 4 (2011) - Sonja Herres-Pawlis, Roxana Haase, Olga Bienemann:
Dissecting the role of guanidine copper complexes in atom transfer radical polymerization by density functional theory. J. Cheminformatics 3(S-1): 28 (2011) - Adrián Kalászi, Gábor Imre, Miklós Vargyas:
Flexible alignment in 3D and its applications. J. Cheminformatics 3(S-1): 30 (2011) - Srinivasaraghavan Kannan, Wolfgang Sippl, Martin Zacharias:
Application of biasing-potential replica exchange simulations for loop modeling and refinement of proteins in explicit solvent. J. Cheminformatics 3(S-1): 33 (2011) - Boris Karulin, Mikhail Kozhevnikov:
Ketcher: web-based chemical structure editor. J. Cheminformatics 3(S-1): 3 (2011) - Gerhard Klebe:
On the validity of popular assumptions in computational drug design. J. Cheminformatics 3(S-1): 18 (2011) - Alexander Klenner, Michael Reutlinger, Gisbert Schneider:
Visualization and virtual screening in molecular property spaces. J. Cheminformatics 3(S-1): 8 (2011) - Oliver Koch, Daniel Cappel, Monika Nocker, Timo Jäger, Leopold Flohé, Christoph A. Sotriffer, Paul M. Selzer:
Virtual screening using structure-based consensus pharmacophore models and ensemble docking based on MD-generated conformations. J. Cheminformatics 3(S-1): 23 (2011) - Florian Koelling, Knut Baumann:
Cavka - a new automatic pharmacophore elucidation method in progress. J. Cheminformatics 3(S-1): 31 (2011)
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