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PTML-LDA One-Condition model for the design of new anti-cancer compounds
1  Department of Organic Chemistry II, Faculty of Science and Technology, University of Basque Country (UPV/EHU)


Data from preclinical assays of ChEMBL are obtained. This data is treated mathematically and a PTML-LDA model is obtained in which the conditions are analyzed individually. With this equation and the values of the descriptors of new molecules, the activity of the compound to be tested could be predicted.

Keywords: PTML; LDA; cancer; One-Condition