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

This dataset accompanies the publication "<strong>Computational structure–activity study directs synthesis of novel antitumor enkephalin analogs</strong>" 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.<br>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.<br>The 1666 descriptors were computed using the E-Dragon online service.