GredicakEtAl_AminoAcids_2010_dataset.xlsx (5.4 MB)

Computational structure-activity study directs synthesis of novel antitumor enkephalin analogs - QSAR dataset

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posted on 26.12.2014, 12:43 by Fran Supek, Matija Gredičak

This dataset accompanies the publication "Computational structure–activity study directs synthesis of novel antitumor enkephalin analogs" by Gredičak, Supek et al. (2010) Amino Acids. doi:10.1007/s00726-009-0329-5

The training data includes 22 chemical compounds (peptides) with measured in vitro biological activity against seven cancer cell lines.
In addition, 8 candidates were chosen based on QSAR modelling, synthesized and tested for activity against a subset of the tumor cell cultures.

In total, this yields 30 compounds with known in vitro antiproliferative activity on human cancer cells.

The unlabeled data is a virtual library of 429 compounds, for which biological activity was predicted using Support Vector Regression.

All compounds are peptides similar to enkephalin or fragements thereof, and often include unnatural, adamantane-containing amino acids.
The 1666 descriptors were computed using the E-Dragon online service.