PTML-LDA One-Condition model for the design of new anti-cancer compounds

Harbil Bediaga

doi:10.3390/mol2net-05-06256

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PTML-LDA One-Condition model for the design of new anti-cancer compounds

Harbil Bediaga

¹ Department of Organic Chemistry II, Faculty of Science and Technology, University of Basque Country (UPV/EHU)

Published: 22 September 2019 by MDPI in MOL2NET'19, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 5th ed. congress USEDAT-05: USA-Europe Data Analysis Training Bilbao, Spain-Cambridge, UK-Miami, USA, 2019

https://doi.org/10.3390/mol2net-05-06256

Abstract:

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

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Harbil Bediaga