Italian Olive Oils |
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This data set is described in
Chapter 10 (pages 176-189) of the book and in the
following publication:
J. Zupan, M. Novic, X. Li, J. Gasteiger,
Classification of
multicomponent analytical data of olive oils using
different neural networks
572 olive oil samples from nine different regions
of Italy; for each sample the normalized
concentrations of eight fatty acids are given. We
thank Prof. Michele Forina, University of Genova,
Italy for making this dataset available.
Download the
complete dataset |
Steroids Binding to the CBG
Receptor |
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This data set contains 31
steroids, which bind to the corticosteroid binding
globulin (CBG) receptor. You can read the detailed
descritpion or directly download the MDL
SDFile and the biological
activity data. |
Combinatorial Library |
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In order to also provide a larger data set to the
scientific community, the combinatorial libraries
studied in Sections 20.5 - 20.6 comprising
derivatives are made accessible. Because of the
size of the data set we refrain from giving the
connection tables as Molfile (ASCII) data sets.
Rather, we provide for each of the compounds the
12 autocorrelation coefficients obtained from the
molecular electrostatic potential on the van der
Waals surface as described in
J. Sadowski, M. Wagener, J. Gasteiger,
Angew. Chem. Int. Ed. Engl.,
1995, 34,
2674-2677.
Remark:
All the descriptor files are compressed with the
GNU compression program gzip. Each descriptor
file contains one line per library compound. Each
line consists of 12 autocorrelation coefficients
of the molecular electrostatic potential on the
van der Waals surface and a unique label. The
labels are composed of four letters specifying
the four amino acids that are attached to the
core molecule (dimethylxanthene, cubane, or
adamantane) by their one letter symbol. The
position of the amino acids on the scaffold of
the core molecule is given by the position of the
one letter symbol in the label string: The first
position in the label string corresponds to group
R1, the second position to group R2, and so on.
The position of the groups R1 to R4 is shown in
the depictions below. Thus, e.g., the label of
the most active xanthene derivative identified in
the original experimental paper is IPKV.
T. Carell, E.A. Wintner, J. Rebek, Jr.,
Angew. Chem. Int. Ed. Engl.,
1994, 33, 2062-2064
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dimethylxanthene derivatives |
cubane derivatives |
adamantane derivatives |
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Flavonoid compounds (Section
13.9) |
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This dataset is described in
Section 13.9 of the book and consists of 55
flavonoids and the associated biological activity
data (IC50 values for PTK inhibition). You may see the structures online or
directly download the MDL SDFile and the biological
activity data. |