PuSH - Publikationsserver des Helmholtz Zentrums München

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1.
Rupp, M. ; Körner, R. & Tetko, I.V.: Predicting the pKa of small molecules. Comb. Chem. High Throughput Screen. 14, 307-327 (2011)
2.
Sushko, I. et al.: Online chemical modeling environment (OCHEM): Web platform for data storage, model development and publishing of chemical information. J. Comput.-Aided Mol. Des. 25, 533-554 (2011)
3.
Hahnke, V.* ; Rupp, M. ; Krier, M.* ; Rippmann, F.* & Schneider, G.*: Pharmacophorealignment search tool: Influence of canonical atom labeling on similarity searching. J. Comput. Chem. 31, 2810-2826 (2010)
4.
Rupp, M. ; Körner, R. & Tetko, I.V.: Estimation of acid dissociation constants using graph kernels. Mol. Inform. 29, 731-741 (2010)
5.
Rupp, M. & Schneider, G.*: Graph kernels for molecular similarity. Mol. Inform. 29, 266-273 (2010)
6.
Steri, R.* et al.: Truxillic acid derivatives act as peroxisome proliferator-activated receptor gamma activators. Bioorg. Med. Chem. Lett. 20, 2920-2923 (2010)
7.
Steri, R.* et al.: Target profile prediction: Cross-activation of peroxisome proliferator-activated receptor (PPAR) and farnesoid X receptor (FXR.) Mol. Inform. 29, 287-292 (2010)