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Page 21 of 29

Deterministic clustering of the available chemical space

Authors: Philipp Thiel, Lisa Peltason, Christian Ottmann and Oliver Kohlbacher

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P53

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Building QSAR for HTS in vitro assays - a study for the prediction of Aryl hydrocarbon receptor activators

Authors: Ahmed M Abdelaziz, Alexander Safanyaev, Vladimir Palyulin and Igor V Tetko

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P51

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Using graph-based consensus clustering for combining K-means clustering of heterogeneous chemical structures

Authors: Faisal Saeed, Naomie Salim, Ammar Abdo and Hentabli Hamza

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P50

Content type: Poster presentation Published on: 22 March 2013

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

Authors: Alexander Kos and Hans-Jürgen Himmler

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P49

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Neural network based classification of acute toxicity of phthalate esters to fathead minnow

Authors: V Arulmozhi and Rajesh Reghunadhan

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P47

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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More than a rigid framework: molecular design using secondary structure element information

Authors: Oliver Koch

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P45

Content type: Poster presentation Published on: 22 March 2013

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

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

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P44

Content type: Poster presentation Published on: 22 March 2013

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Expanding natural product chemistry resources at the EBI

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

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P43

Content type: Poster presentation Published on: 22 March 2013

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

Authors: Luca Carlino, Martin Leo Schmitt, Manfred Jung and Wolfgang Sippl

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P41

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Optimising chemical information workflows: integrating Reaxys - use cases and applications

Authors: Sebastian Radestock

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P39

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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InChI - the worldwide chemical structure standard

Authors: Stephen Heller

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P37

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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PriaXplore^® - a novel technology platform for the identification of small molecule modulators of protein-protein interactions

Authors: Susanne Eyrisch, Tobias Girschick, Günter Ross, Cédric Kalinski, Vladimir Khazak and Lutz Weber

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P35

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Reliable estimation of externally validated prediction errors for QSAR models

Authors: Désirée Baumann and Knut Baumann

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P33

Content type: Poster presentation Published on: 22 March 2013

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Experimental validation of in silico target predictions on synergistic protein targets

Authors: Isidro Cortes-Ciriano, Alexios Koutsoukas, Olga Abian, Andreas Bender and Adrian Velazquez-Campoy

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P31

Content type: Poster presentation Published on: 22 March 2013

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Extended graph-based models for enhanced similarity retrieval in Cavbase

Authors: Timo Krotzky, Thomas Fober, Marco Mernberger, Gerhard Klebe and Eyke Hüllermeier

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P29

Content type: Poster presentation Published on: 22 March 2013

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

Authors: D Zilian and CA Sotriffer

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P27

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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The influence of hashed fingerprints density on the machine learning methods performance

Authors: Sabina Smusz, Rafał Kurczab and Andrzej J Bojarski

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P25

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Revised classification of kinases based on bioactivity data: the importance of data density and choice of visualization

Authors: Shardul Paricharak, Tom Klenka, Martin Augustin, Umesh A Patel and Andreas Bender

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P24

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Chemogenomic approach to increase accuracy of QSAR modeling of inhibition activity against five major P450 isoforms

Authors: Sergii Novotarskyi, Iurii Sushko, Robert Koerner and Igor V Tetko

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P23

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Analysis of naphthoquinone derivatives as topoisomerase I inhibitors using fragment based QSAR

Authors: Bastikar Virupaksha, Gupte Alpana, Khadke Prashant, Deshpande Uday and Desideri Alessandro

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P22

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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MycPermCheck: the Mycobacterium tuberculosispermeability prediction tool for small molecules

Authors: Benjamin Merget, David Zilian, Tobias Müller and Christoph A Sotriffer

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P21

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Taking the PubChem web sketcher to the next level

Authors: Wolf D Ihlenfeldt

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P20

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Modifications to glucose-6-phosphate dehydrogenase for industrial applications: predictions and tests

Authors: Martin Mosisch, Jan Simons, Lutz Hilterhaus and Andrew Torda

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O19

Content type: Oral presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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A next-generation chemistry database cartridge

Authors: Wolf D Ihlenfeldt

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P19

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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In silico target prediction: identification of on- and off-targets for crop protection agents

Authors: Rucha K Chiddarwar, Andreas Bender and Sebastian Rohrer

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P18

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Challenges in agrochemicals design

Authors: KJ Schleifer

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O17

Content type: Oral presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Combination of fingerprints and MCS-based (inSARa) networks for Structure-Activity-Relationship analysis

Authors: Sabrina Wollenhaupt and Knut Baumann

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P17

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Using Pareto points for model identification in predictive toxicology

Predictive toxicology is concerned with the development of models that are able to predict the toxicity of chemicals. A reliable prediction of toxic effects of chemicals in living systems is highly desirable i...

Authors: Anna Palczewska, Daniel Neagu and Mick Ridley

Citation: Journal of Cheminformatics 2013 5:16

Content type: Research article Published on: 22 March 2013
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International chemical identifier for chemical reactions

Authors: Guenter Grethe, Jonathan Goodman and Chad Allen

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O16

Content type: Oral presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Efficient mining of protein kinase structural data

Authors: Stephen Maginn, Andrew Henry, Paul Labute, Johannes Maier and Nels Thorsteinson

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P16

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Efficient maximum common subgraph (MCS) searching of large chemical databases

Authors: Roger A Sayle, Jose Batista and J Andrew Grant

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O15

Content type: Oral presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Dataset overlap density analysis

Authors: Andreas H Göller

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O14

Content type: Oral presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Force-field-based minimizations of protein-ligand complexes in the blink of an eye

Authors: Lennart Heinzerling and Matthias Rarey

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P14

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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3D-QSAR reloaded: Open3DALIGN meets COSMOsar3D

Authors: Paolo Tosco and Andreas Klamt

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O13

Content type: Oral presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Nemesis - a molecular modeling package

Authors: Jakub Štěpán, Petr Kulhánek, Milan Lenčo, Zora Střelcová, Aleš Křenek and Jaroslav Koča

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P12

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Quantifying the shifts in physicochemical property space introduced by the metabolism of small organic molecules

Authors: Johannes Kirchmair, Andrew Howlett, Julio Peironcely, Daniel S Murrell, Mark Williamson, Samuel E Adams, Thomas Hankemeier, Leo van Buren, Guus Duchateau, Werner Klaffke and Robert C Glen

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O12

Content type: Oral presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Computational prediction of heterogeneous interface properties at the atomic level

Authors: Lucio Colombi Ciacchi

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O10

Content type: Oral presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Is the novel amyloid-β tetramer fold a stable conformation?

Authors: Eileen Socher, Anselm HC Horn and Heinrich Sticht

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P10

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Stability of single and double layer fibrillar amyloid-β oligomers

Authors: Anna Kahler, Anselm HC Horn and Heinrich Sticht

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P9

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Toxicological knowledge discovery by mining emerging patterns from toxicity data

Authors: Richard Sherhod, Valerie J Gillet, Thierry Hanser, Philip N Judson and Jonathan D Vessey

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O9

Content type: Oral presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Towards a complete structure of the hERG channel

Authors: Peter Schmidtke, Ciantar Marine, Isabelle Theret and Pierre Ducrot

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P7

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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How to pick a winning team: approaches towards the selection of computationally derived protein structures for ensemble-based virtual screening

Authors: Barbara Sander, Oliver Korb, Jason Cole and Jonathan W Essex

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O7

Content type: Oral presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Automatic docking of a small number of ligands into a large number of binding sites

Authors: Alexander Kos

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P5

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Statistical modeling of value distributions of similarity coefficients in virtual screening and its application to predicting fingerprint search performance

Authors: Martin Vogt and Jürgen Bajorath

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O5

Content type: Oral presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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TorsionAnalyzer: exploring conformational space

Authors: Christin Schärfer, Tanja Schulz-Gasch and Matthias Rarey

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P3

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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The MoSGrid - e-science gateway: molecular simulations in a distributed computing environment

Authors: Lars Packschies, Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, André Brinkmann, Ines dos Santos Vieira, Gregor Fels, Sandra Gesing, Richard Grunzke, Sonja Herres-Pawlis, Oliver Kohlbacher, Jens Krüger, Martin Kruse, Ulrich Lang, Ralph Müller-Pfefferkorn, Patrick Schäfer…

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O3

Content type: Oral presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Molecular modelling studies of synthesized pentacyclo-undecane peptides as potential HIV-1 wild type C-SA protease inhibitors

Authors: Bahareh Honarparvar, Hendrik G Kruger, Mahmoud ES Soliman, Glenn EM Maguire and Thavendran Govender

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P1

Content type: Poster presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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8th German Conference on Chemoinformatics

Authors: Uli Fechner

Citation: Journal of Cheminformatics 2013 5(Suppl 1):A1

Content type: Introduction Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Targeting protein dynamics in drug design

Authors: Rebecca C Wade

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O1

Content type: Oral presentation Published on: 22 March 2013

This article is part of a Supplement: Volume 5 Supplement 1
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Mining basic active structures from a large-scale database

The Pubchem Database is a large-scale resource for chemical information, containing millions of chemical compound activities derived by high-throughput screening (HTS). The ability to extract characteristic su...

Authors: Naoto Takada, Norihito Ohmori and Takashi Okada

Citation: Journal of Cheminformatics 2013 5:15

Content type: Research article Published on: 16 March 2013
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