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Chemistry Central Journal publishes selected research, proceedings and collections of thematic reviews as supplements. All articles published in supplements are subject to peer review and are free to access online. The journal also publishes supplements containing meeting abstracts.
Contents of Volume 2 Suppl 1
3rd German Conference on Chemoinformatics: 21. CIC-Workshop
Meeting abstracts - A single PDF containing all abstracts in this Supplement is available here.
from 3rd German Conference on Chemoinformatics
Goslar, Germany. 11-13 November 2007
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Poster presentation
Exploring benchmark dataset bias in ligand based virtual screening
Knut Baumann, SG Rohrer
Chemistry Central Journal 2008, 2(Suppl 1):P1 (26 March 2008)
[Abstract] [Full text] [PDF] [PubMed] [Related articles]
Poster presentation
Estimating the applicability domain of kernel based QSPR models using classical descriptor vectors
NH Fechner, G Hinselmann, C Schmiedl, Andreas Zell
Chemistry Central Journal 2008, 2(Suppl 1):P2 (26 March 2008)
[Abstract] [Full text] [PDF]
Poster presentation
Topological pharmacophores: pros & cons of QSARs based on 2D pharmacophore fingerprints
D Horvath
Chemistry Central Journal 2008, 2(Suppl 1):P3 (26 March 2008)
[Abstract] [Full text] [PDF]
Poster presentation
SOMA2  open source framework for molecular modelling workflows
Tapani Kinnunen, TH Nyrönen, P Lehtovuori
Chemistry Central Journal 2008, 2(Suppl 1):P4 (26 March 2008)
[Abstract] [Full text] [PDF]
Poster presentation
Multi-body interactions in molecular docking: treatment of water molecules and multiple ligands
Oliver Korb, T Stützle, TE Exner
Chemistry Central Journal 2008, 2(Suppl 1):P5 (26 March 2008)
[Abstract] [Full text] [PDF]
Poster presentation
A new approach for flexible protein-ligand docking based on Particle Swarm Optimisation
Rene Meier, Frank Brandt, Teresa M Pisabarro, Carsten Baldauf, Wolfgang Sippl
Chemistry Central Journal 2008, 2(Suppl 1):P6 (26 March 2008)
[Abstract] [Full text] [PDF]
Poster presentation
Multi-objective de novo drug design using evolutionary graphs
Christos A Nicolaou, CS Pattichis
Chemistry Central Journal 2008, 2(Suppl 1):P7 (26 March 2008)
[Abstract] [Full text] [PDF]
Poster presentation
Molecular field topology analysis and structure generation
VA Palyulin, EV Radchenko, AA Melnikov, NS Zefirov
Chemistry Central Journal 2008, 2(Suppl 1):P8 (26 March 2008)
[Abstract] [Full text] [PDF]
Poster presentation
On some aspects of validation of predictive QSAR models
K Roy, PP Roy, JT Leonard
Chemistry Central Journal 2008, 2(Suppl 1):P9 (26 March 2008)
[Abstract] [Full text] [PDF]
Poster presentation
Molecular similarity for machine learning in drug development
M Rupp, E Proschak, G Schneider
Chemistry Central Journal 2008, 2(Suppl 1):P10 (26 March 2008)
[Abstract] [Full text] [PDF]
Poster presentation
Tautomerism in structure-based 3D pharmacophore modeling
Thomas Seidel, G Wolber, T Langer
Chemistry Central Journal 2008, 2(Suppl 1):P11 (26 March 2008)
[Abstract] [Full text] [PDF]
Poster presentation
The influence of protonation in protein-ligand docking
ten T Brink, TE Exner
Chemistry Central Journal 2008, 2(Suppl 1):P12 (26 March 2008)
[Abstract] [Full text] [PDF]
Poster presentation
Calculation of lipophilicity for Pt(II) complexes: experimental comparison of several methods
Igor V Tetko, I Jaroszewicz, J Platts, J Kuduk-Jaworska
Chemistry Central Journal 2008, 2(Suppl 1):P13 (26 March 2008)
[Abstract] [Full text] [PDF]
Poster presentation
Comparison of applicability domains of QSAR models: application to the modelling of the environmental toxicity against Tetrahymena pyriformis
Igor V Tetko, Alexander Tropsha, H Zhu, E Papa, P Gramatica, T Öberg, D Fourches, A Varnek
Chemistry Central Journal 2008, 2(Suppl 1):P14 (26 March 2008)
[Abstract] [Full text] [PDF]
Poster presentation
COSMOsim and COSMOfrag: ab initio computation of bioisosterism and molecular properties with quantum-chemical accuracy at fingerprint speed
M Thormann, A Klamt, K Wichmann, C Wittekindt, M Almstetter
Chemistry Central Journal 2008, 2(Suppl 1):P15 (26 March 2008)
[Abstract] [Full text] [PDF]
Poster presentation
The use of quantum chemistry in the prediction of ADME-Tox properties
S Van Damme, P Bultinck
Chemistry Central Journal 2008, 2(Suppl 1):P16 (26 March 2008)
[Abstract] [Full text] [PDF]
Poster presentation
QSAR modelling of acute toxicity in the fathead minnow
Alexey Zakharov, A Lagunin, D Filimonov, V Poroikov
Chemistry Central Journal 2008, 2(Suppl 1):P17 (26 March 2008)
[Abstract] [Full text] [PDF]
Poster presentation
Computer-aided predictions of potential antineoplastic agents
Alexey Zakharov, A Lagunin, D Filimonov, V Poroikov
Chemistry Central Journal 2008, 2(Suppl 1):P18 (26 March 2008)
[Abstract] [Full text] [PDF]
Poster presentation
Prediction of kinase inhibitors cross-reaction on the basis of kinase ATP cavity similarities: a study using PKSIM protein similarity score
A Zaliani, C Mueller, M Rarey
Chemistry Central Journal 2008, 2(Suppl 1):P19 (26 March 2008)
[Abstract] [Full text] [PDF]
Poster presentation
Parametrization of the molecular free energy surface density (MolFESD) for different solvents and brain-blood barrier partitioning
Mohamed Zerara, R Kretschmer, Thomas E Exner, J Brickmann
Chemistry Central Journal 2008, 2(Suppl 1):P20 (26 March 2008)
[Abstract] [Full text] [PDF]
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