Articles

Page 26 of 29

Rapid binding site analysis by means of structural interaction fingerprint patterns – an implication to GPCR-targeted CADD

Authors: T Kosciolek, S Mordalski and AJ Bojarski

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P42

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Homology modelling of metabotropic glutamate receptor 2

Authors: S Mordalski, T Kosciolek, A Ravna, I Sylte and AJ Bojarski

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P40

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Docking and virtual screening of novel inhibitors for mono-ADP-ribosylating toxins

Authors: M Scharfe, B Maurer, K Aktories, M Jung and W Sippl

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P38

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Predicting protein-protein interactions with DrugScore^PPI: fully-flexible docking, scoring, and in silicoalanine-scanning

Authors: DM Krüger, JI Garzón, PC Montes and H Gohlke

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P36

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Comparison of ATP binding sites using structure-based similarity methods and molecular interaction fields

Authors: J Dreher and K Baumann

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P34

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Confab – generation of diverse low energy conformers

Authors: NM O’Boyle, T Vandermeersch and GR Hutchison

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P32

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Cavka – a new automatic pharmacophore elucidation method in progress

Authors: F Koelling and K Baumann

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P31

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Flexible alignment in 3D and its applications

Authors: A Kalaszi, G Imre and M Vargyas

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P30

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
HYDEing the false positives – scoring for lead optimization

Authors: N Schneider, G Lange, R Klein, C Lemmen and M Rarey

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P29

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Dissecting the role of guanidine copper complexes in atom transfer radical polymerization by density functional theory

Authors: S Herres-Pawlis, R Haase and O Bienemann

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P28

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Use of large multiconformational databases with structure-based pharmacophore models for fast screening of commercial compound collections

Authors: A Del Rio, AJM Barbosa and F Caporuscio

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P27

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Muse+TriposScore: a ligand-based de novo design approach

Authors: F Bös, U Uhrig, BB Masek and JR Damewood

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P26

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Atomistic details of the phosphodiester cleavage of ribonuclease H

Authors: B Elsässer and G Fels

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P25

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Computational nanotechnology for functional coatings

Authors: Welchy Leite Cavalcanti, Michael Hoffmann, Marc Amkreutz and Peter Schiffels

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O24

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Diagnostic of tautomer behaviour on QSAR models and AM1 optimisation

Authors: T Thalheim, D Wondrousch, S Stöckl, D Mulliner, R-U Ebert, R Kühne and G Schüürmann

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P24

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Virtual screening using structure-based consensus pharmacophore models and ensemble docking based on MD-generated conformations

Authors: Oliver Koch, Daniel Cappel, Monika Nocker, Timo Jaeger, Leopold Flohé, Christoph Sotriffer and Paul Selzer

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O23

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Quantum chemical calculations on a unified pH scale for all phases

Authors: SK Goll, D Himmel, I Leito and I Krossing

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P23

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Backbone flexibility controls the activity and specificity of a protein-protein interface – specificity in snake venom metalloproteases (SVMPs)

Authors: Hannes G Wallnoefer, Torsten Lingott, José María Gutiérrez, Irmgard Merfort and Klaus R Liedl

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O22

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Studies on the mechanism of the lactide polymerization with highly active zinc guanidine catalysts

Authors: I dos Santos Vieira, J Börner, U Flörke and S Herres-Pawlis

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P22

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Towards targeting protein-protein interfaces with small molecules

Authors: Holger Gohlke, Alexander Metz, Christopher Pfleger, Dennis M Krüger and Sina Kazemi

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O21

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
LigpKa – a database of pKa values for small molecule ligands designed for the use in structure-based pKa calculations

Authors: P Czodrowski, CR Søndergaard, S Dohm, G Klebe and JE Nielsen

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P21

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Generation of structure-based pharmacophores using energetic analysis – application on fragment docking

Authors: Kathryn Loving, Noeris Salam, Daniel Cappel and Woody Sherman

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O20

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Predicting drug polypharmacology using a novel surface property similarity-based approach

Authors: Violeta I Perez-Nueno, Vishwesh Venkatraman, Lazaros Mavridis and David W Ritchie

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O19

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Towards automated metabolome assembly: application of text mining to correlate small molecules, targets and tissues

Authors: P Moreno, KV Jayaseelan and C Steinbeck

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P19

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
On the validity of popular assumptions in computational drug design

Authors: Gerhard Klebe

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O18

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Application of a chemical reactivity database to predict toxicity for reactive mechanisms

Authors: JAH Schwöbel, JC Madden and MTD Cronin

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P18

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Molecular simulation grid

Authors: 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…

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O17

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Virtual screening workflow for glycogen synthase kinase 3β inhibitors: convergence of ligand-based and structure-based approaches

Authors: VA Palyulin, DI Osolodkin and NS Zefirov

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P17

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Improved chemical text mining of patents using infinite dictionaries, translation and automatic spelling correction

Authors: Roger A Sayle, Plamen Petrov, Jon Winter and Sorel Muresan

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O16

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Thermodynamic models and factual data banks - ideal tools for the development of chemical processes

Authors: Jürgen Gmehling

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O15

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
A framework and workflow system for virtual screening and molecular docking

Authors: M Schumann, M Röttig, NM Fischer and O Kohlbacher

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P15

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
De novodesign of molecular wires with optimal properties for solar energy conversion

Authors: Noel M O’Boyle, Casey M Campbell and Geoffrey R Hutchison

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O14

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Composite multiscale chemical informatics for formulations: challenges and solutions

Authors: Johannes GEM Fraaije and Ruben Serral Gracia

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O13

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Hydrogen placement in protein-ligand complexes under consideration of tautomerism

Authors: S Bietz, S Urbaczek and M Rarey

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P13

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Chemical pattern visualization in 2D – the SMARTSviewer

Authors: Karen Schomburg, Hans-Christian Ehrlich, Katrin Stierand and Matthias Rarey

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O12

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Constraint counting on RNA and ribosomal structures: linking flexibility and function

Authors: Simone Fulle and Holger Gohlke

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O11

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Searching substructures in fragment spaces

Authors: H-C Ehrlich and M Rarey

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P11

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Visualization and virtual screening in molecular property spaces

Authors: A Klenner, M Reutlinger and G Schneider

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P8

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Graph kernels for chemoinformatics – a critical discussion

Authors: Matthias Rupp

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O8

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Representation of Markush structures: from molecules toward patents

Authors: Szabolcs Csepregi, Nóra Máté, Róbert Wágner, Tamás Csizmazia, Szilárd Dóránt, Erika Bíró, Tim Dudgeon, Ali Baharev and Ferenc Csizmadia

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O7

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Free-Wilson in the 21st Century – evolution of a versatile toolkit for SAR analysis

Authors: Brad Sherborne

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P6

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Computational metabolomics – a field at the boundaries of cheminformatics and bioinformatics

Authors: Christoph Steinbeck, Stefan Kuhn, Kalai Vanii Jayaseelan and Pablo Moreno

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O6

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Cheminformatics and computational chemistry in lead optimisation

Authors: Andrew R Leach

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O5

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Indigo: universal cheminformatics API

Authors: D Pavlov, M Rybalkin, B Karulin, M Kozhevnikov, A Savelyev and A Churinov

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P4

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Chemical ontologies: what are they, what are they for and what are the challenges

Authors: Janna Hastings, Nico Adams, Marcus Ennis, Duncan Hull and Christoph Steinbeck

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O4

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Making sure there's a "give" associated with the "take": producing and using open-source software in big pharma

Authors: Gregory Landrum, Richard Lewis, Andrew Palmer, Nikolaus Stiefl and Anna Vulpetti

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O3

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Discovering HDAC class II selective inhibitors by multidisciplinary approach

Authors: S Lorenzi, A Beccari, D Carettoni, M Rubino and V Nardese

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P2

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Cross-project HTS-datamining

Authors: Wolfgang Guba and Daniel Stoffler

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O2

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods

Authors: J Duan, M Sastry, SL Dixon, JF Lowrie and W Sherman

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P1

Content type: Poster presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF
Hand in the snow

Authors: Colleen Fitzpatrick

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O1

Content type: Oral presentation Published on: 19 April 2011

This article is part of a Supplement: Volume 3 Supplement 1
- View Full Text
- View PDF

How was your experience today?

Rating Please select one rating

Awful

Bad

Good

Great

Thank you for your feedback.

Tell us why (opens in a new tab)

Articles

Follow

Journal of Cheminformatics

Contact us