EventsMOL2NET'19, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 5th ed.
Event submissions
Published
with-doi10.3390/mol2net-05-06256
This submission belongs to the session 01. USEDAT-05: USA-Europe Data Analysis Training Bilbao, Spain-Cambridge, UK-Miami, USA, 2019 of the event MOL2NET'19, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 5th ed.
Published date
22 Sep, 2019
Citation
Harbil Bediaga, PTML-LDA One-Condition model for the design of new anti-cancer compounds, in Proceedings of MOL2NET'19, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 5th ed., 20 March–20 December 2019, MDPI: Basel, Switzerland, 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
1. Department of Organic Chemistry II, Faculty of Science and Technology, University of Basque Country (UPV/EHU)
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
Manuscript
Mol2Net_Harbil_2019.pdf
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