default search action
Journal of Cheminformatics, Volume 4 - Supplement
Volume 4, Number S-1, May 2012
- Frank Oellien, Uli Fechner, Thomas Engel
:
GCC2011 - 25 years of computational chemistry meetings. 1
- Martin Brehm, Barbara Kirchner:
TRAVIS - a free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories. 1 - Thorsten Meinl:
What's new in KNIME? 2 - Martin Pippel, Michael Scharfe, René Meier, Wolfgang Sippl:
ParaDockS - an open source framework for molecular docking. 3 - Michael Banck:
Packaging free software chemistry programs in Debian GNU/Linux: past, present and future. 4 - Johann Gasteiger:
25 years of CIC - achievements and future goals. 1 - Oliver Kohlbacher:
CADDSuite - a workflow-enabled suite of open-source tools for drug discovery. 2 - Anne Mai Wassermann, Jürgen Bajorath:
A computational method to facilitate structure-activity relationship transfer. 3 - Matthias Hilbig, Matthias Rarey:
Aligning chemical structure diagrams with local search. 4 - Colin R. Groom:
Chemoinformatics in drug development. 5 - Richard Marchese Robinson, Robert C. Glen, John B. O. Mitchell:
Winnow based identification of potent hERG inhibitors in silico: comparative assessment on different datasets. 6 - Jörg Degen, Mark Rogers-Evans, Daniel Stoffler:
Putting the available chemical space to the fingertips of our scientists. 7 - Johannes Schwöbel, Bruno Bienfait, Johann Gasteiger, Thomas Kleinöder, Jörg Marusczyk, Oliver Sacher, Christof H. Schwab, Aleksey Tarkhov, Lothar Terfloth, Mark T. D. Cronin:
Quantifying intrinsic chemical reactivity of molecular structural features for protein binding and reactive toxicity, using the MOSES chemoinformatics system. 8 - Jochen Heil, Roland Frach, Stefan M. Kast:
Non-continuum solvation using the EC-RISM method applied to predict tautomer ratios, pKa and enantiomeric excess of alkylation reactions. 9 - Christopher Reynolds
Integrating logic-based machine learning and virtual screening to discover new drugs. 10 - Daniel Moser, Joanna Wisniewska, Steffen Hahn, Estel la Buscató, Franca-Maria Klingler, Janosch Achenbach, Bettina Hofmann, Dieter Steinhilber, Ewgenij Proschak:
Design of dual ligands using excessive pharmacophore query alignment. 11 - Volker Hähnke
Text-based similarity searching for hit- and lead-candidate identification. 12 - Eva Rauls:
Understanding nanostructure formation from first principles. 13 - Andreas Klamt:
Solvent-screening and co-crystal screening for drug development with COSMO-RS. 14 - Bernd Doser, Marcus A. Neumann:
Assessment of a variety of dispersion-corrected density functional theory calculations used in molecular crystal structure prediction. 15 - Colin R. Batchelor
Semantics vs. statistics in chemical markup. 16 - Valentina Eigner-Pitto, Josef Eiblmaier, Hans Kraut, Larisa Isenko, Heinz Saller, Peter Loew:
ChemProspector and generic structures: advanced mining and searching of chemical content. 17 - John M. Barnard, Geoffrey M. Downs:
Recent and current developments in handling Markush structures from chemical patents. 18 - Herbert Köppen:
Computational chemistry in pharmaceutical research - where do we stand after 25 years? 19 - Li-hsing Wang, Andreas Evers, Peter Monecke, Thorsten Naumann:
Ligand based lead generation - considering chemical accessibility in rescaffolding approaches via BROOD. 20 - Oliver Koch:
Blocking protein-protein interactions: the identification of repetitive turn structures as basis for inhibitor building blocks. 21 - Xavier Barril:
Improvements in docking scoring functions: the physics-based perspective. 22 - Woldeamanuel A. Birru, Dallas B. Warren, Christopher J. H. Porter, Colin W. Pouton, David K. Chalmers:
Molecular modeling of lipid drug formulations. 23 - Peter-Paul Heym, Wolfgang Brandt, Ludger A. Wessjohann
Virtual screening for plant PARP inhibitors - what can be learned from human PARP inhibitors? 24
- Jan Alán, Petr Kulhánek, Jaroslav Koca:
Virtual screening and in silico design of novel inhibitors of bacterial lectins. 1 - Adrià Cereto-Massagué, Santiago Garcia-Vallvé, Gerard Pujadas:
DecoyFinder, a tool for finding decoy molecules. 2 - Artem Cherkasov:
Targeting protein-protein interactions using methods of cheminformatics. 3 - Dilyana Dimova, Jürgen Bajorath:
Design of multi-target activity landscapes that capture hierarchical activity cliff distributions. 4 - Lian Duan, Janna Hastings, Paula de Matos, Marcus Ennis, Christoph Steinbeck:
Structured chemical class definitions and automated matching for chemical ontology evolution. 5 - Roland Frach, Jochen Heil, Stefan M. Kast:
Structure and thermodynamics of nonaqueous solvation by integral equation theory. 6 - Simone Fulle, M. Stuart Armstrong, Paul W. Finn, Garrett M. Morris:
Assessment of a probabilistic framework for combining structure- and ligand-based virtual screening. 7 - Sascha K. Goll, Daniel Himmel, Ivo Leito, Ingo Krossing
Applying the unified pH scale: absolute acidities in the gas phase and anchor points for eleven representative liquid media. 8 - Verena Gossen, Gerhard Raabe, Markus Albrecht:
Mechanistic DFT studies - helicate-type complexes with different alcylic spacers. 9 - Christoph Grebner, Johannes Becker, Daniel Weber, Bernd Engels:
Tabu search based global optimization algorithms for problems in computational chemistry. 10 - Robert Günther, Peter Brust:
Synergistic approach of structure-based and ligand-based drug design for the development of selective cannabinod receptor ligands. 11 - Kathrin Heikamp, Anne Mai Wassermann, Jürgen Bajorath:
Potency-directed similarity searching using support vector machines. 12 - Stephen R. Heller:
Status of the InChI algorithm and InChI trust. 13 - Angela M. Henzler, Sascha Urbaczek, Benjamin Schulz, Matthias Rarey:
A flexible-hydrogen interaction model for protein-ligand docking. 14 - Wolf-Dietrich Ihlenfeldt:
Revisiting the dataflow principle for chemical information processing. 15 - Petr Kacer, Jirí Václavík, Jan Prech, Marek Kuzma:
Asymmetric transfer hydrogenation of imines and ketones using chiral Ru(II)Cl(η6-p-cymene)[(S, S)-N-TsDPEN] catalyst: a computational study. 16 - Robert Kiss, Mark Sandor, Ferenc Szalai:
http://Mcule.com: a public web service for drug discovery. 17 - Andreas Klamt, Karin Wichmann, Michael Thormann:
COSMOsim3D for drug-similarity, alignment, and molecular field analysis. 18 - Alexander Klenner, Sandra Bergmann, Marc Zimmermann
Large scale chemical patent mining with UIMA and UNICORE. 19 - Florian Koelling, Knut Baumann:
CavKAHYBRID - between hard spheres and Gaussians. 20 - Georg Birkenheuer, Dirk Blunk
MoSGrid: efficient data management and a standardized data exchange format for molecular simulations in a grid environment. 21 - Alexander Kos:
From eScience to iScience "I want Answers not Links" - new ways to search the Internet. 22 - Patrick Markt, Gerhard Dürnberger, Jacques Colinge, Stefan Kubicek:
CLOUD - CeMM library of unique drugs. 23 - José L. Medina-Franco, Austin B. Yongye, Jaime Pérez-Villanueva, Richard A. Houghten, Karina Martínez-Mayorga:
Activity-difference maps and consensus similarity measure characterize structure-activity relationships. 24 - Jakyung Yoo, José L. Medina-Franco:
Computer-guided discovery of epigenetics drugs: molecular modeling and identification of inhibitors of DNMT1. 25 - Fabian López-Vallejo, Jacob Waddell, Austin B. Yongye, Richard A. Houghten, José L. Medina-Franco:
A large scale classification of molecular fingerprints for the chemical space representation and SAR analysis. 26 - Richard Moha, Verena Gossen:
Computer-aided studies of molecular structure-comparison of measured and computed ECD spectra. 27 - Britta Nisius, Sha Fan, Holger Gohlke:
Novel binding pocket descriptors based on DrugScore potential fields encoded by 3D Zernike descriptors. 28 - Dmitry I. Osolodkin, Liubov I. Kozlovskaya, Galina G. Karganova, Evgenia V. Dueva, Vladimir A. Palyulin, Nikolai S. Zefirov, Vladimir M. Pentkovski:
Computational studies of flaviviruses: approaching to novel fusion inhibitors. 29 - Ashish Pandey, Satyaprakash Tripathi, C. Gopi Mohan:
Identification of hot-spot regions of N-type Ca2+ channel receptor by homology modeling and molecular dynamics study, for structure-based blocker design. 30 - Lisa Peltason, Daniel Stoffler:
SAR Analyzer: a tool for interactive SAR data visualization and navigation. 31 - Florian D. Roessler, Oliver Korb, Andreas Bender, Werner Maentele, Peter J. Bond
Molecular dynamics simulations and docking of non-nucleoside reverse transcriptase inhibitors (NNRTIs): a possible approach to personalized HIV treatment. 32 - Matthias Rupp, Alexandre Tkatchenko, Klaus-Robert Müller
Modeling of molecular atomization energies using machine learning. 33 - Barbara Sander, Oliver Korb, Jason C. Cole, Jonathan W. Essex:
The assessment of computationally derived protein ensembles in protein-ligand docking. 34 - Michael Scharfe, Martin Pippel, Wolfgang Sippl:
Development of target-biased scoring functions for protein-ligand docking. 35 - Christin Schärfer, Tanja Schulz-Gasch, Matthias Rarey:
Systematic search for pairwise dependencies of torsion angles. 36 - Ondrej Skrehota, Radka Svobodová Vareková, Stanislav Geidl, Michal Kudera, David Sehnal, Crina-Maria Ionescu, Jan Zidek, Jaroslav Koca:
QSPR designer - employ your own descriptors in the automated QSAR modeling process. 37 - Kai Stueckenschneider, Achim Zielesny, Gerhard Schembecker:
Adsorption of amino acids on MFI-type zeolite: DFT calculations and experimental results. 38 - Tim ten Brink, Ionut Onila, Adam Mazur, Oliver Korb, Heiko M. Möller, Christian Griesinger, Teresa Carlomagno, Thomas E. Exner:
Guiding protein-ligand docking with different experimental NMR-data. 39 - Jonathan D. Tyzack, Hamse Y. Mussa, Robert C. Glen:
Probabilistic classifier: generated using randomised sub-sampling of the feature space. 40 - Susann Vorberg, Ina Koch, Christian Buning:
Sodium dependent glucose transporter (SGLT) 1 / 2 - elucidating inhibitor SAR and selectivity using homology modelling and 3D QSAR studies. 41 - Kanin Wichapong, Wolfgang Sippl:
Postprocessing of molecular docking poses using binding free energy calculations. 42 - Jörg-Hubertus Wilhelm:
MyChemise: a 2D drawing software that uses morphing for visualisation purposes. 43 - Sabrina Wollenhaupt, Knut Baumann:
INSARA: a new method for the analysis and visualization of Structure-Activity-Relationships. 44 - Baljinder K. Grewal, Masilamani Elizabeth Sobhia:
In silico identification of novel PKC βII inhibitors: ligand and receptor based pharmacophore modeling, virtual screening, and molecular dynamics study. 45 - Uzma Mahmood, Zaheer-ul-Haq:
Docking based 3D-QSAR studies applied at the BRAF inhibitors to understand the binding mechanism. 46 - Petra O. Nnamani
Preliminary characterization of N-trimethylchitosan as a nanocarrier for malarie vaccine. 47 - Sangeetha Subramaniam, Monica Mehrotra, Dinesh Gupta:
Development of target focused library against drug target of P. falciparum using SVM and Molecular docking. 48 - Sebastian Rubert, Christian Gamroth, André J. Heissmann, Gunther Lukat, Ralf Rotzoll, Alexander Schäfer, Jens Krüger, Björn Sommer:
The GMX-Plugin for the CELLmicrocosmos MembraneEditor. 49 - Jan Kuras, Bailey Fallon
Open access: changing the way chemistry is published. 50 - Christian Tyrchan, Sorel Muresan
How often do follow-on activities occur - trends seen in a patent database for GPCRs. 51 - Stefan Kuhn, Nils E. Schlörer
From chemical shift data through prediction to assignment and NMR LIMS - multiple functionalities of nmrshiftdb2. 52 - Marta Pinto, Gerhard F. Ecker:
A computational model for predicting the transport of compounds by ABCC2. 53 - Barbara Zdrazil, Andreas Jurik, Regina Reicherstorfer, Thomas Stockner, Harald H. Sitte, Gerhard F. Ecker:
Insights into binding events of GABA- and Tiagabine- analogues in the Gamma-Aminobutyric Acid Transporter 1 by means of Molecular Modelling. 54 - Robert Körner, Iurii Sushko, Sergii Novotarskyi, Igor V. Tetko:
In silico pKa prediction. 55 - Waldemar Hujo, Stefan Grimme:
Performance of dispersion-corrected density functional theory for thermochemistry and non-covalent interactions. 56 - Janosch Achenbach, Franca-Maria Klingler, Steffen Hahn, Svenja Steinbrink, Mirjam Schroeder, Frank Loehr, Volker Dötsch, Dieter Steinhilber, Ewgenij Proschak:
Fragment-based identification of multi-target ligands by self-organizing map alignment. 57 - Manuela S. Murgueitio, Sandra Santos-Sierra, Gerhard Wolber:
Discovery of novel TLR modulators by Molecular Modeling and Virtual Screening. 58 - David Sehnal, Radka Svobodová Vareková, Heinrich J. Huber, Stanislav Geidl, Crina-Maria Ionescu, Michaela Wimmerová
SiteBinder - an improved approach for comparing multiple protein structural motifs. Case studies on biologically important motifs. 59 - Deepti Jaiswal Kundu, Radka Svobodová Vareková, Crina-Maria Ionescu, David Sehnal, Jaroslav Koca:
Searching for tunnels of proteins - comparison of approaches and available software tools. 60 - Stanislav Geidl, Roman Beránek, Radka Svobodová Vareková, Tomás Bouchal, Miroslav Brumovský, Michal Kudera, Ondrej Skrehota, Jaroslav Koca:
How the methodology of 3D structure preparation influences the quality of QSPR models? 61 - Ahmed Abdelaziz, Iurii Sushko, Wolfram Teetz, Robert Körner, Sergii Novotarskyi, Igor V. Tetko
QSAR modeling for In vitro assays: linking ToxCast™ database to the integrated modeling framework "OCHEM". 62
manage site settings
To protect your privacy, all features that rely on external API calls from your browser are turned off by default. You need to opt-in for them to become active. All settings here will be stored as cookies with your web browser. For more information see our F.A.Q.
last updated on 2024-12-29 01:29 CET by the dblp team
all metadata released as open data under CC0 1.0 license
see also: Terms of Use | Privacy Policy | Imprint
dblp was originally created in 1993 at:
since 2018, dblp has been operated and maintained by:
the dblp computer science bibliography is funded and supported by: