Articles

Page 36 of 39

Selectivity of new caspase 3 and 8 tetrapeptide substrates can be explained by automated docking analysis

Authors: R Schulz, P Reszka and PJ Bednarski

Citation: Chemistry Central Journal 2009 3(Suppl 1):P76

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Pseudoreceptor-based pocket selection in a molecular dynamics simulation of the histamine H4 receptor

Authors: T Werner, T Geppert, Y Tanrikulu, E Proschak and G Schneider

Citation: Chemistry Central Journal 2009 3(Suppl 1):P74

Content type: Poster presentation Published on: 5 June 2009

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Identification of Plk1 type II inhibitors by structure-based virtual screening

Authors: S Keppner, E Proschak, G Schneider and B Spänkuch

Citation: Chemistry Central Journal 2009 3(Suppl 1):P65

Content type: Poster presentation Published on: 5 June 2009

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Fuzzy virtual ligands for virtual screening

Authors: M Löwer, Y Tanrikulu, M Weisel and G Schneider

Citation: Chemistry Central Journal 2009 3(Suppl 1):P63

Content type: Poster presentation Published on: 5 June 2009

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Drugscore^Mapsvisualizing similarities in protein-ligand interactions

Authors: O Koch, G Neudert and G Klebe

Citation: Chemistry Central Journal 2009 3(Suppl 1):P61

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Predicting interactions between small molecules and RNA

Authors: S Tietze and J Apostolakis

Citation: Chemistry Central Journal 2009 3(Suppl 1):P59

Content type: Poster presentation Published on: 5 June 2009

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Molecular modeling studies of lipase-catalyzed β-lactam polymerization

Authors: I Baum, LA Haller, LW Schwab, K Loos and G Fels

Citation: Chemistry Central Journal 2009 3(Suppl 1):P57

Content type: Poster presentation Published on: 5 June 2009

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Molecular modeling studies on dengue and West Nile Virus NS2B/NS3 protease inhibitor interaction

Authors: K Wichapong, S Pianwanit, S Kokpol and W Sippl

Citation: Chemistry Central Journal 2009 3(Suppl 1):P55

Content type: Poster presentation Published on: 5 June 2009

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Multi-scale modelling of macromolecular conformational changes

Authors: A Ahmed, A Koller and H Gohlke

Citation: Chemistry Central Journal 2009 3(Suppl 1):P53

Content type: Poster presentation Published on: 5 June 2009

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Dissecting the mechanism of adenosine kinase inhibition: new insights for drug designing

Authors: S Bhutoria and N Ghoshal

Citation: Chemistry Central Journal 2009 3(Suppl 1):P51

Content type: Poster presentation Published on: 5 June 2009

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Designing binding pockets on protein surfaces using the A* algorithm

Authors: S Eyrisch and V Helms

Citation: Chemistry Central Journal 2009 3(Suppl 1):P49

Content type: Poster presentation Published on: 5 June 2009

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A distance-based method for evaluating protein-structures

Authors: P-P Heym, W Brandt and L Wessjohann

Citation: Chemistry Central Journal 2009 3(Suppl 1):P47

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Glide XP fragment docking and structurebased pharmacophores

Authors: W Sherman and R Friesner

Citation: Chemistry Central Journal 2009 3(Suppl 1):P45

Content type: Poster presentation Published on: 5 June 2009

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Crystallographic and theoretical investigation of interactions of water molecule with aryl ring

Authors: SD Zarić, GV Janjić and BD Ostojić

Citation: Chemistry Central Journal 2009 3(Suppl 1):P43

Content type: Poster presentation Published on: 5 June 2009

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Personalised information spaces for chemical digital libraries

Authors: O Koepler, W-T Balke, B Köhncke and S Tönnies

Citation: Chemistry Central Journal 2009 3(Suppl 1):P41

Content type: Poster presentation Published on: 5 June 2009

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Implication of heteroatom tautomer in QSAR models

Authors: T Thalheim, A Vollmer, R-U Ebert, R Kühne and G Schüürmann

Citation: Chemistry Central Journal 2009 3(Suppl 1):P39

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Comparison of some linear regression methods – available in R – for a QSPR problem

Authors: K Varmuza and P Filzmoser

Citation: Chemistry Central Journal 2009 3(Suppl 1):P37

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Data integration and knowledge transfer: application to the tissue: air partition coefficients

Authors: C Gaudin, G Marcou, P Vayer, I Tetko, I Baskin and A Varnek

Citation: Chemistry Central Journal 2009 3(Suppl 1):P30

Content type: Poster presentation Published on: 5 June 2009

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Optimization and centralization of working processes in computational chemistry

Authors: S Haase, A Entzian and H Bögel

Citation: Chemistry Central Journal 2009 3(Suppl 1):P26

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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From screening to searching: an index-driven approach to structure-based lead identification

Authors: J Schlosser and M Rarey

Citation: Chemistry Central Journal 2009 3(Suppl 1):P24

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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How do proteins associate? A lesson from SH3 domain

Authors: M Ahmad and V Helms

Citation: Chemistry Central Journal 2009 3(Suppl 1):O22

Content type: Oral presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Knowledge-driven multi-objective de novodrug design

Authors: CA Nicolaou, C Kannas and CS Pattichis

Citation: Chemistry Central Journal 2009 3(Suppl 1):P22

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Probing dynamic water molecules with rigid-ligand complexes

Authors: D Cappel and CA Sotriffer

Citation: Chemistry Central Journal 2009 3(Suppl 1):O20

Content type: Oral presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Analyzing molecular landscapes using random walks and information theory

Authors: M Emmerich, BVY Lee, A Bender, E Faddiev, J Kruisselbrink, AH Deutz, E van der Horst, A IJzerman and Th Bäck

Citation: Chemistry Central Journal 2009 3(Suppl 1):P20

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Dynamic pharmacophores of the 5-HT1B receptor

Authors: RC Glen and J Bell

Citation: Chemistry Central Journal 2009 3(Suppl 1):O18

Content type: Oral presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Incorporating QSPR in the enumeration of fragment space

Authors: J Pärn and M Rarey

Citation: Chemistry Central Journal 2009 3(Suppl 1):P18

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Seamless integration of the PubChem database into an universal scriptable chemical information processing environment

Authors: W-D Ihlenfeldt

Citation: Chemistry Central Journal 2009 3(Suppl 1):O16

Content type: Oral presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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New and improved features of the docking software PLANTS

Authors: TE Exner, O Korb and T ten Brink

Citation: Chemistry Central Journal 2009 3(Suppl 1):P16

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Virtual screening for PPAR-gamma ligands using the ISOAK molecular graph kernel and gaussian processes

Authors: T Schroeter, M Rupp, K Hansen, K-R Müller and G Schneider

Citation: Chemistry Central Journal 2009 3(Suppl 1):P15

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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The perfect fit? Balancing predictive power and computational complexity for an atomistic model as prerequisite for nano-scale simulations

Authors: A Maaß, TJ Müller, L Nikitina and M Hülsmann

Citation: Chemistry Central Journal 2009 3(Suppl 1):O14

Content type: Oral presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Ligand protonation states and stereoisomers in virtual screening

Authors: T ten Brink and TE Exner

Citation: Chemistry Central Journal 2009 3(Suppl 1):P14

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Computational nanoscience

Authors: R Herges

Citation: Chemistry Central Journal 2009 3(Suppl 1):O12

Content type: Oral presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Visualisation and exploitation of the chemical space covered by patents

Authors: C Tyrchan and S Muresan

Citation: Chemistry Central Journal 2009 3(Suppl 1):P12

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Efficient ant colony optimization algorithms for structure- and ligand-based drug design

Authors: O Korb

Citation: Chemistry Central Journal 2009 3(Suppl 1):O10

Content type: Oral presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Assessing the selectivity of serine proteases inhibitors using structural similarity

Authors: N Fechner, A Jahn, G Hinselmann and A Zell

Citation: Chemistry Central Journal 2009 3(Suppl 1):P10

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Tools for prediction of xenobiotics interaction with human cytochrome P450

Authors: A Dmitriev, D Filimonov, A Lagunin and V Poroikov

Citation: Chemistry Central Journal 2009 3(Suppl 1):P8

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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A novel method for predicting ligand regioselectivity to metabolism by the CYP3A4 enzyme

Authors: J Zaretzki, C Bergeron, K Bennett and C Breneman

Citation: Chemistry Central Journal 2009 3(Suppl 1):O8

Content type: Oral presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Quantification and visualization of structure-activity-relationships at multiple levels of detail

Authors: L Peltason, M Wawer and J Bajorath

Citation: Chemistry Central Journal 2009 3(Suppl 1):P6

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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A new approach to kernel based data analysis algorithms

Authors: HY Mussa and RC Glen

Citation: Chemistry Central Journal 2009 3(Suppl 1):O6

Content type: Oral presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Analysis of structure-selectivity relationships through single- or dual step selectivity searching using 2D molecular fingerprints

Authors: D Stumpfe, H Geppert and J Bajorath

Citation: Chemistry Central Journal 2009 3(Suppl 1):P4

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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SQUIRRELnovo: de novo design of a PPARα agonist by bioisosteric replacement

Authors: E Proschak, K Sander, H Zettl, Y Tanrikulu, P Schneider, O Rau, H Stark, M Schubert-Zsilavecz and G Schneider

Citation: Chemistry Central Journal 2009 3(Suppl 1):O4

Content type: Oral presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Investigation of the incidence of "undesirable" molecular moieties for high-throughput screening compound libraries in marketed drug compounds

Authors: P Axerio-Cilies, IP Castañeda, A Mirza and J Reynisson

Citation: Chemistry Central Journal 2009 3(Suppl 1):P2

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Systematic computational SAR analysis

Authors: J Bajorath

Citation: Chemistry Central Journal 2009 3(Suppl 1):O2

Content type: Oral presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Erratum to: Heavy metal ions in wines: meta-analysis of target hazard quotients reveal health risks

Correction to Naughton DP, Petroczi A: Heavy metal ions in wines: meta-analysis of target hazard quotients reveals health risks. Chem Central J 2008, 2:22.

Authors: Declan P Naughton and Andrea Petróczi

Citation: Chemistry Central Journal 2009 3:6

Content type: Erratum Published on: 19 March 2009

The original article was published in Chemistry Central Journal 2008 2:22
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Electron ionization mass spectral fragmentation study of sulfation derivatives of polychlorinated biphenyls

Polychlorinated biphenyls are persistent organic pollutants that can be metabolized via hydroxylated PCBs to PCB sulfate metabolites. The sensitive and selective analysis of PCB sulfate monoesters by gas chrom...

Authors: Xueshu Li, Larry W Robertson and Hans-Joachim Lehmler

Citation: Chemistry Central Journal 2009 3:5

Content type: Research article Published on: 9 March 2009
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Automated extraction of chemical structure information from digital raster images

To search for chemical structures in research articles, diagrams or text representing molecules need to be translated to a standard chemical file format compatible with cheminformatic search engines. Neverthel...

Authors: Jungkap Park, Gus R Rosania, Kerby A Shedden, Mandee Nguyen, Naesung Lyu and Kazuhiro Saitou

Citation: Chemistry Central Journal 2009 3:4

Content type: Methodology Published on: 5 February 2009
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Inner-sphere oxidation of ternary iminodiacetatochromium(III) complexes involving DL-valine and L-arginine as secondary ligands. Isokinetic relationship for the oxidation of ternary iminodiacetato-chromium(III) complexes by periodate

In this paper, the kinetics of oxidation of [Cr^III(HIDA)(Val)(H₂O)₂]⁺ and [Cr^III(HIDA)(Arg)(H₂O)₂]⁺ (HIDA = iminodiacetic acid, Val = DL-valine and Arg = L-arginine) were studied. The choice of ternary complexes ...

Authors: Hassan A Ewais, Faris D Dahman and Ahmed A Abdel-Khalek

Citation: Chemistry Central Journal 2009 3:3

Content type: Research article Published on: 4 February 2009
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Assembling proteomics data as a prerequisite for the analysis of large scale experiments

Despite the complete determination of the genome sequence of a huge number of bacteria, their proteomes remain relatively poorly defined. Beside new methods to increase the number of identified proteins new da...

Authors: Frank Schmidt, Monika Schmid, Bernd Thiede, Klaus-Peter Pleißner, Martina Böhme and Peter R Jungblut

Citation: Chemistry Central Journal 2009 3:2

Content type: Research article Published on: 23 January 2009
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Synthesis of 4-Pyridone-3-sulfate and an improved synthesis of 3-Hydroxy-4-Pyridone

An improved synthesis of 3-hydroxy-4-pyridone via an Elbs oxidation of 4-pyridone and isolation of 4-pyridone-3-sulfate is described.

Authors: Edward J Behrman

Citation: Chemistry Central Journal 2009 3:1

Content type: Preliminary communication Published on: 9 January 2009
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Characterization of deposits formed on diesel injectors in field test and from thermal oxidative degradation of n-hexadecane in a laboratory reactor

Solid deposits from commercially available high-pressure diesel injectors (HPDI) were analyzed to study the solid deposition from diesel fuel during engine operation. The structural and chemical properties of ...

Authors: Ramya Venkataraman and Semih Eser

Citation: Chemistry Central Journal 2008 2:25

Content type: Research article Published on: 17 December 2008
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