Dataset of curcumin derivatives for QSAR modeling of anti cancer against P388 cell line

• Main Authors: Yum Eryanti, Adel Zamri, Neni Frimayanti, Unang Supratman, Tati Herlina
• Format: Article
• Language: English
• Published: Elsevier 2016-12-01
• Series: Data in Brief
• Subjects: QSAR; Murine leukemia cell line; MLRA
• Online Access: http://www.sciencedirect.com/science/article/pii/S2352340916306084

The dataset of curcumin derivatives consists of 45 compounds (Table 1) with their anti cancer biological activity (IC50) against P388 cell line. 45 curcumin derivatives were used in the model development where 30 of these compounds were in the training set and the remaining 15 compounds were in the test set. The development of the QSAR model involved the use of the multiple linear regression analysis (MLRA) method. Based on the method, r2 value, r2 (CV) value of 0.81, 0.67 were obtained. The QSAR model was also employed to predict the biological activity of compounds in the test set. Predictive correlation coefficient r2 values of 0.88 were obtained for the test set.