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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.
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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