Works matching IS 17582946 AND DT 2013 AND VI 5 AND IP S1

Results: 74

Deterministic clustering of the available chemical space.

Published in:

2013

By:

Thiel, Philipp;
Peltason, Lisa;
Ottmann, Christian;
Kohlbacher, Oliver

Publication type:

Conference Paper/Materials

Pt(II) and Pt(IV) complexes with large hydrophobic ligands: a study of new potential cytostatics.

Published in:

2013

By:

Kacer, Petr;
Svoboda, Jan;
Louzilova, Tereza;
Syslova, Kamila;
Kuzma, Marek

Publication type:

Conference Paper/Materials

Building QSAR for HTS in vitro assays - a study for the prediction of Aryl hydrocarbon receptor activators.

Published in:

2013

By:

Abdelaziz, Ahmed M.;
Safanyaev, Alexander;
Palyulin, Vladimir;
Tetko, Igor V.

Publication type:

Conference Paper/Materials

Using graph-based consensus clustering for combining K-means clustering of heterogeneous chemical structures.

Published in:

2013

By:

Saeed, Faisal;
Salim, Naomie;
Abdo, Ammar;
Hamza, Hentabli

Publication type:

Conference Paper/Materials

Finding unusual peptides on the internet using plain three letter sequence codes.

Published in:

2013

By:

Kos, Alexander;
Himmler, Hans-Jürgen

Publication type:

Conference Paper/Materials

Rationalisation and visualisation of non-bonded interactions.

Published in:

2013

By:

Maginn, Stephen;
Labute, Paul;
Ajamian, Alain;
Williams, Chris

Publication type:

Conference Paper/Materials

Neural network based classification of acute toxicity of phthalate esters to fathead minnow.

Published in:

2013

By:

Arulmozhi, V.

Publication type:

Conference Paper/Materials

Predicting the protein localization sites using artificial neural networks.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. S1, p. 1, doi. 10.1186/1758-2946-5-S1-P46

By:

Arulmozhi, V.;
Reghunadhan, Rajesh

Publication type:

Article

More than a rigid framework: molecular design using secondary structure element information.

Published in:

2013

By:

Koch, Oliver

Publication type:

Conference Paper/Materials

Chemogenomics approaches to rationalising compound action of traditional Chinese and Ayurvedic medicines.

Published in:

2013

By:

Fauzi, Fazlin Mohd;
Koutsoukas, Alexios;
Lowe, Rob;
Joshi, Kalpana;
Fan, Tai-Ping;
Bender, Andreas

Publication type:

Conference Paper/Materials

Expanding natural product chemistry resources at the EBI.

Published in:

2013

By:

Hastings, Janna;
Conesa, Pablo;
Dekker, Adriano;
Ennis, Marcus;
Haug, Kenneth;
Jayaseelan, Kalai;
Kale, Namrata;
Mahendraker, Tejasvi;
Moreno, Pablo;
Muthukrishnan, Venkatesh;
Owen, Gareth;
Salek, Reza;
Turner, Steve;
Steinbeck, Christoph

Publication type:

Conference Paper/Materials

Enalos KNIME nodes: exploring environmental durability, ageing resistance and corrosion inhibition.

Published in:

2013

By:

Tsoumanis, A.;
Melagraki, G.;
Afantitis, A.

Publication type:

Conference Paper/Materials

Ligand-based and structure-based design of novel histone demethylase inhibitors.

Published in:

2013

By:

Carlino, Luca;
Schmitt, Martin Leo;
Jung, Manfred;
Sippl, Wolfgang

Publication type:

Conference Paper/Materials

A 3D-QSAR model for cannabinoid receptor (CB2) ligands derived from aligned pharmacophors.

Published in:

2013

By:

Günther, Robert;
Deuther-Conrad, Winnie;
Moldovan, Rareś;
Fischer, Steffen;
Brust, Peter

Publication type:

Conference Paper/Materials

Optimising chemical information workflows: integrating Reaxys - use cases and applications.

Published in:

2013

By:

Radestock, Sebastian

Publication type:

Conference Paper/Materials

PubChem: atom environments for molecule standardization.

Published in:

2013

By:

Hähnke, Volker;
Bolton, Evan E.;
Bryant, Stephen H.

Publication type:

Conference Paper/Materials

InChI - the worldwide chemical structure standard.

Published in:

2013

By:

Heller, Stephen

Publication type:

Conference Paper/Materials

The FPS fingerprint format and chemfp toolkit.

Published in:

2013

By:

Dalke, Andrew

Publication type:

Conference Paper/Materials

PriaXplore® - a novel technology platform for the identification of small molecule modulators of protein-protein interactions.

Published in:

2013

By:

Eyrisch, Susanne;
Girschick, Tobias;
Ross, Günter;
Kalinski, Cédric;
Khazak, Vladimir;
Weber, Lutz

Publication type:

Conference Paper/Materials

Using machine learning techniques for rationalising phenotypic readouts from a rat sleeping model.

Published in:

2013

By:

Drakakis, Georgios;
Koutsoukas, Alexios;
Brewerton, Suzanne Clare;
DE Evans, David;
Bender, Andreas

Publication type:

Conference Paper/Materials

Reliable estimation of externally validated prediction errors for QSAR models.

Published in:

2013

By:

Baumann, Désirée;
Baumann, Knut

Publication type:

Conference Paper/Materials

Pairwise structural comparison of tiagabine analogs gives new insights into their protein binding modes.

Published in:

2013

By:

Zdrazil, Barbara;
Jurik, Andreas;
Sitte, Harald H.;
Ecker, Gerhard F.

Publication type:

Conference Paper/Materials

Experimental validation of in silico target predictions on synergistic protein targets.

Published in:

2013

By:

Cortes-Ciriano, Isidro;
Koutsoukas, Alexios;
Abian, Olga;
Bender, Andreas;
Velazquez-Campoy, Adrian

Publication type:

Conference Paper/Materials

The influence of training actives/inactives ratio on machine learning performance.

Published in:

2013

By:

Kurczab, Rafał;
Smusz, Sabina;
Bojarski, Andrzej J.

Publication type:

Conference Paper/Materials

Extended graph-based models for enhanced similarity retrieval in Cavbase.

Published in:

2013

By:

Krotzky, Timo;
Fober, Thomas;
Mernberger, Marco;
Klebe, Gerhard;
Hüllermeier, Eyke

Publication type:

Conference Paper/Materials

Application of Structural Interaction Fingerpints (SIFts) into post-docking analysis - insight into activity and selectivity.

Published in:

2013

By:

Witek, Jagna;
Krzysztof Rataj,, Krzysztof;
Mordalski, Stefan;
Smusz, Sabina;
Kosciolek, Tomasz;
Bojarski, Andrzej J.

Publication type:

Conference Paper/Materials

Combining SFCscore with Random Forests leads to improved affinity prediction for protein-ligand complexes.

Published in:

2013

By:

Zilian, D.;
Sotriffer, C. A.

Publication type:

Conference Paper/Materials

Relating GPCRs pharmacological space based on ligands chemical similaritiess.

Published in:

2013

By:

Koutsoukas, Alexios;
Torella, Rubben;
Drakakis, George;
Bender, Andreas;
Glen, Robert C.

Publication type:

Conference Paper/Materials

The influence of hashed fingerprints density on the machine learning methods performance.

Published in:

2013

By:

Smusz, Sabina;
Kurczab, Rafał;
Bojarski, Andrzej J.

Publication type:

Conference Paper/Materials

Revised classification of kinases based on bioactivity data: the importance of data density and choice of visualization.

Published in:

2013

By:

Paricharak, Shardul;
Klenka, Tom;
Augustin, Martin;
Patel, Umesh A.;
Bender, Andreas

Publication type:

Conference Paper/Materials

Chemogenomic approach to increase accuracy of QSAR modeling of inhibition activity against five major P450 isoforms.

Published in:

2013

By:

Novotarskyi, Sergii;
Sushko, Iurii;
Koerner, Robert;
Tetko, Igor V.

Publication type:

Conference Paper/Materials

Analysis of naphthoquinone derivatives as topoisomerase I inhibitors using fragment based QSAR.

Published in:

2013

By:

Virupaksha, Bastikar;
Alpana, Gupte;
Prashant, Khadke;
Uday, Deshpande;
Alessandro, Desideri

Publication type:

Conference Paper/Materials

MycPermCheck: the Mycobacterium tuberculosis permeability prediction tool for small molecules.

Published in:

2013

By:

Merget, Benjamin;
Zilian, David;
Müller, Tobias;
Sotriffer, Christoph A.

Publication type:

Conference Paper/Materials

Taking the PubChem web sketcher to the next level.

Published in:

2013

By:

Ihlenfeldt, Wolf D.

Publication type:

Conference Paper/Materials

A next-generation chemistry database cartridge.

Published in:

2013

By:

Ihlenfeldt, Wolf D.

Publication type:

Conference Paper/Materials

In silico target prediction: identification of onand off-targets for crop protection agents.

Published in:

2013

By:

Chiddarwar, Rucha K.;
Bender, Andreas;
Rohrer, Sebastian

Publication type:

Conference Paper/Materials

Combination of fingerprints and MCS-based (inSARa) networks for Structure-Activity- Relationship analysis.

Published in:

2013

By:

Wollenhaupt, Sabrina;
Baumann, Knut

Publication type:

Conference Paper/Materials

Efficient mining of protein kinase structural data.

Published in:

2013

By:

Maginn, Stephen;
Henry, Andrew;
Labute, Paul;
Maier, Johannes;
Thorsteinson, Nels

Publication type:

Conference Paper/Materials

Annotating targets with pathways: extending approaches to mode of action analysis.

Published in:

2013

By:

Liggi, Sonia;
Koutsoukas, Alexios;
Motamedi, Yasaman Kalantar;
Glen, Robert C.;
Bender, Andreas

Publication type:

Conference Paper/Materials

Force-field-based minimizations of protein-ligand complexes in the blink of an eye.

Published in:

2013

By:

Heinzerling, Lennart;
Rarey, Matthias

Publication type:

Conference Paper/Materials

Simulation of transport processes and chemical reactions in building materials.

Published in:

2013

By:

Jehn, Carina;
Schmidt-Döhl, Frank

Publication type:

Conference Paper/Materials

Nemesis - a molecular modeling package.

Published in:

2013

By:

Štěpán, Jakub;
Kulhánek, Petr;
Lenčo, Milan;
Střelcová, Zora;
Křenek, Aleš;
Koča, Jaroslav

Publication type:

Product Review

ParaDockS - an open-source framework for molecular docking: implementation of targetclass- specific scoring methods.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. S1, p. 1, doi. 10.1186/1758-2946-5-S1-P11

By:

Scharfe, Michael;
Pippel, Martin;
Sippl, Wolfgang

Publication type:

Article

Is the novel amyloid-α tetramer fold a stable conformation?

Published in:

2013

By:

Socher, Eileen;
Horn, Anselm H. C.;
Sticht, Heinrich

Publication type:

Conference Paper/Materials

Stability of single and double layer fibrillar amyloid-β oligomers.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. S1, p. 1, doi. 10.1186/1758-2946-5-S1-P9

By:

Kahler, Anna;
Horn, Anselm H. C.;
Sticht, Heinrich

Publication type:

Article

The importance of template choice in homology modeling. A 5-HT<sub>6</sub>R case study.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. S1, p. 1, doi. 10.1186/1758-2946-5-S1-P8

By:

Rataj, Krzysztof;
Witek, Jagna;
Mordalski, Stefan;
Kościółek, Tomasz;
Bojarski, Andrzej J.

Publication type:

Article

Towards a complete structure of the hERG channel.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. S1, p. 1, doi. 10.1186/1758-2946-5-S1-P7

By:

Schmidtke, Peter;
Marine, Ciantar;
Theret, Isabelle;
Ducrot, Pierre

Publication type:

Article

PREDator - a new structure-based approach for cross-reactivity predictions.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. S1, p. 1, doi. 10.1186/1758-2946-5-S1-P6

By:

Koelling, Florian

Publication type:

Article

Automatic docking of a small number of ligands into a large number of binding sites.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. S1, p. 1, doi. 10.1186/1758-2946-5-S1-P5

By:

Kos, Alexander

Publication type:

Article

Molecular simulations of peptides and proteins with Molecular Fragment Dynamics (MFD).

Published in:

Journal of Cheminformatics, 2013, v. 5, n. S1, p. 1, doi. 10.1186/1758-2946-5-S1-P4

By:

Truszkowski, Andreas;
Fiethen, Annamaria;
Kuhn, Hubert;
Zielesny, Achim;
Epple, Matthias

Publication type:

Article