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Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species

Quantum mechanical calculations were performed on a variety of uranium species representing U(VI), U(V), U(IV), U-carbonates, U-phosphates, U-oxalates, U-catecholates, U-phosphodiesters, U-phosphorylated N-ace...

Authors: James D Kubicki, Gary P Halada, Prashant Jha and Brian L Phillips

Citation: Chemistry Central Journal 2009 3:10

Content type: Research article Published on: 18 August 2009
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NMR and molecular modelling studies on the interaction of fluconazole with β-cyclodextrin

Fluconazole (FLZ) is a synthetic, bistriazole antifungal agent, effective in treating superficial and systemic infections caused by Candida species. Major challenges in formulating this drug for clinical applicat...

Authors: Santosh Kumar Upadhyay and Gyanendra Kumar

Citation: Chemistry Central Journal 2009 3:9

Content type: Research article Published on: 10 August 2009
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Structural analysis of three novel trisaccharides isolated from the fermented beverage of plant extracts

A fermented beverage of plant extracts was prepared from about fifty kinds of vegetables and fruits. Natural fermentation was carried out mainly by lactic acid bacteria (Leuconostoc spp.) and yeast (Zygosaccharom...

Authors: Hideki Okada, Eri Fukushi, Akira Yamamori, Naoki Kawazoe, Shuichi Onodera, Jun Kawabata and Norio Shiomi

Citation: Chemistry Central Journal 2009 3:8

Content type: Research article Published on: 16 July 2009
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Chemiluminescence determination of surfactant Triton X-100 in environmental water with luminol-hydrogen peroxide system

The rapid, simple determination of surfactants in environmental samples is essential because of the extensive use and its potential as contaminants. We describe a simple, rapid chemiluminescence method for the...

Authors: Xiaoyu Liu, Aifang Li, Baohui Zhou, Chaokun Qiu and Hongmin Ren

Citation: Chemistry Central Journal 2009 3:7

Content type: Research article Published on: 1 July 2009
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Classification of ATP binding sites using sequence-based fingerprints and molecular interaction fields

Authors: J Dreher and K Baumann

Citation: Chemistry Central Journal 2009 3(Suppl 1):P77

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Modelling of complex multicellular systems: tumour-immune cells competition

Authors: F Torrens and G Castellano

Citation: Chemistry Central Journal 2009 3(Suppl 1):P75

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Optimization of in silicogenerated ligand geometries within a binding pocket using drugscore potentials

Authors: A Spitzmüller and G Klebe

Citation: Chemistry Central Journal 2009 3(Suppl 1):P73

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Online chemical modeling environment

Authors: S Novotarskyi, I Sushko and I Tetko

Citation: Chemistry Central Journal 2009 3(Suppl 1):P71

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Frequent substructure mining of GPCR ligands

Authors: E van der Horst, A Bender and AP IJzerman

Citation: Chemistry Central Journal 2009 3(Suppl 1):P69

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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PhAST: pharmacophore alignment search tool

Authors: V Hähnke, B Hofmann, E Proschak, D Steinhilber and G Schneider

Citation: Chemistry Central Journal 2009 3(Suppl 1):P67

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Validation of predicitve modelling techniques in drug design – influence of test set composition

Authors: M Matz, S Rohrer and K Baumann

Citation: Chemistry Central Journal 2009 3(Suppl 1):P64

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Components for computer-assisted structure elucidation

Authors: S Kuhn, G Torrance and C Steinbeck

Citation: Chemistry Central Journal 2009 3(Suppl 1):P62

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Theoretical structural metabolomics

Authors: J Apostolakis, S Tietze, R Körner, J Marialke and S Berger

Citation: Chemistry Central Journal 2009 3(Suppl 1):P60

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Modeling of inclusion complexes of amylose and synthetical polymers

Authors: M Tusch and G Fels

Citation: Chemistry Central Journal 2009 3(Suppl 1):P58

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Evaluation of the performance of 3D virtual screening programs: docking vs. structure-based pharmacophore

Authors: G Erlenkamp, R Heinke, R Meier and W Sippl

Citation: Chemistry Central Journal 2009 3(Suppl 1):P56

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 fast light-activated processes in biomolecules to large-scale aggregation of membrane proteins: molecular dynamics simulations at different time and length scales

Authors: LV Schäfer, M Boggio-Pasqua, G Groenhof, H Grubmüller, SJ Marrink and MA Robb

Citation: Chemistry Central Journal 2009 3(Suppl 1):P54

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Protein structure calculation with a max-min ant system

Authors: J Gimmler, W Gronwald, H Möller and TE Exner

Citation: Chemistry Central Journal 2009 3(Suppl 1):P52

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 theoretical investigation of microhydration of cationic amino acids

Authors: C Michaux, J Wouters, D Jacquemin and EA Perpète

Citation: Chemistry Central Journal 2009 3(Suppl 1):P50

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Computation of accurate redox potentials for Fe, Mn and Ni model complexes

Authors: A Galstyan and EW Knapp

Citation: Chemistry Central Journal 2009 3(Suppl 1):P48

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Carbon-Hydrogen bond activation

Authors: M Hall

Citation: Chemistry Central Journal 2009 3(Suppl 1):P46

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Similarity-based virtual screening using bayesian inference network

Authors: A Abdo and N Salim

Citation: Chemistry Central Journal 2009 3(Suppl 1):P44

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Creating chemo- and bioinformatics workflows, further developments within the CDK-Taverna Project

Authors: T Kuhn, A Zielesny and C Steinbeck

Citation: Chemistry Central Journal 2009 3(Suppl 1):P42

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Chemical complexity mapping in QSAR models

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

Citation: Chemistry Central Journal 2009 3(Suppl 1):P40

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Molecular descriptors based on entropy and the full topological neighborhood of all atoms

Authors: K Varmuza, M Dehmer and S Borgert

Citation: Chemistry Central Journal 2009 3(Suppl 1):P38

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Chemoinformatics of ionic liquids and solids

Authors: A Drefahl

Citation: Chemistry Central Journal 2009 3(Suppl 1):P36

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Emerging trends of nanomanufacturing by CVD method and electrical properties of CNT

Authors: S Shivhare and A Shukla

Citation: Chemistry Central Journal 2009 3(Suppl 1):P34

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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MolWind – mapping molecule spaces to geospatial worlds

Authors: C Herhaus, O Karch, S Bremm and F Rippmann

Citation: Chemistry Central Journal 2009 3(Suppl 1):P32

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Distance phenomena in high-dimensional chemical descriptor spaces: consequences for similarity-based approaches

Authors: M Rupp and G Schneider

Citation: Chemistry Central Journal 2009 3(Suppl 1):P28

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Additive inductive learning in QSAR/QSPR studies and molecular modeling

Authors: II Baskin, NI Zhokhova, VA Palyulin and NS Zefirov

Citation: Chemistry Central Journal 2009 3(Suppl 1):P25

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Modelling the multi-target selectivity: o-phosphorylated oximes as serine hydrolase inhibitors

Authors: VA Palyulin, EV Radchenko, II Baskin, GF Makhaeva and NS Zefirov

Citation: Chemistry Central Journal 2009 3(Suppl 1):P23

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Combined quantum mechanical and molecular mechanical methods to study chemical events in complex biological environments

Authors: M Elstner

Citation: Chemistry Central Journal 2009 3(Suppl 1):O21

Content type: Oral presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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XFb – a combined approach for 2D ring drawing

Authors: K Stierand and M Rarey

Citation: Chemistry Central Journal 2009 3(Suppl 1):P21

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Distance-dependent: characterizing virtual screening datasets

Authors: C Anthes, SG Rohrer and K Baumann

Citation: Chemistry Central Journal 2009 3(Suppl 1):P19

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Detection, analysis, and visualization of relevant scaffolds in medicinal chemistry project databases

Authors: AM Clark

Citation: Chemistry Central Journal 2009 3(Suppl 1):O17

Content type: Oral presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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MUVing SAFEly: Scale for Assessing Figures of Effectiveness (SAFE) in virtual screening using Maximum Unbiased Validation (MUV) datasets

Authors: S Rohrer and K Baumann

Citation: Chemistry Central Journal 2009 3(Suppl 1):P17

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Open access: does it address our problems?

Authors: SM Bachrach

Citation: Chemistry Central Journal 2009 3(Suppl 1):O15

Content type: Oral presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Crystal structures of moderately complex organic molecules are predictable

Authors: J Van de Streek and MA Neumann

Citation: Chemistry Central Journal 2009 3(Suppl 1):O13

Content type: Oral presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Two-step hierarchical assignments on molecular graphs

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

Citation: Chemistry Central Journal 2009 3(Suppl 1):P13

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Incorporating molecular flexibility into three-dimensional structural kernels

Authors: A Jahn

Citation: Chemistry Central Journal 2009 3(Suppl 1):O11

Content type: Oral presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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An extension of the pharmacophore kernel using radial atomtype fingerprints

Authors: G Hinselmann, M Eckert, T Holder, A Jahn, N Fechner and A Zell

Citation: Chemistry Central Journal 2009 3(Suppl 1):P11

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Graph representation of molecular datasets: applications to dataset visualization and comparison using graph indices

Authors: A Tropsha and D Fourches

Citation: Chemistry Central Journal 2009 3(Suppl 1):O9

Content type: Oral presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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A detailed aanalysis of diphosphate binding sites in proteins

Authors: D Schulze, W Brandt and LA Wessjohann

Citation: Chemistry Central Journal 2009 3(Suppl 1):P7

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Calculation of molecular lipophilicity: state of the art and comparison of methods on more than 96000 compounds

Authors: M Mannhold, GI Poda, C Ostermann and IV Tetko

Citation: Chemistry Central Journal 2009 3(Suppl 1):O7

Content type: Oral presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Complexity effects in fingerprint similarity searching

Authors: Y Wang, H Geppert and J Bajorath

Citation: Chemistry Central Journal 2009 3(Suppl 1):P5

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Explorative Data Analysis: from machine learning to discovery support systems

Authors: MR Berthold

Citation: Chemistry Central Journal 2009 3(Suppl 1):O5

Content type: Oral presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Assessment of complex SARs using Formal Concept Analysis of fragment combinations

Authors: E Lounkine, J Auer and J Bajorath

Citation: Chemistry Central Journal 2009 3(Suppl 1):P3

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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New open drug activity data at EBI

Authors: C Steinbeck, B Al-Lazikani, H Hermjakob, J Overington and J Thornton

Citation: Chemistry Central Journal 2009 3(Suppl 1):O3

Content type: Oral presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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4th German Conference on Chemoinformatics: 22. CIC-Workshop. November 9–11, 2008, Goslar, Germany

Authors: Frank Oellien

Citation: Chemistry Central Journal 2009 3(Suppl 1):I1

Content type: Introduction Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Unlocking stereochemical diversity

Authors: JL Durant, BA Leland, DL Grier and JG Nourse

Citation: Chemistry Central Journal 2009 3(Suppl 1):P1

Content type: Poster presentation Published on: 5 June 2009

This article is part of a Supplement: Volume 3 Supplement 1
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Classification and characterization of materials – from archaeometry to comets

Authors: K Varmuza

Citation: Chemistry Central Journal 2009 3(Suppl 1):O1

Content type: Oral presentation Published on: 5 June 2009

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