C-C CHEMOKINE RECEPTOR TYPE 3 INHIBITORS: BIOACTIVITY PREDICTION USING LOCAL VERTEX INVARIANTS BASED ON THERMAL CONDUCTIVITY LAYER MATRIX

Claudiu N.  LUNGU

doi:10.24193/subbchem.2018.1.13

Authors

Claudiu N. LUNGU Department of Chemistry, Faculty of Chemistry and Chemical Engineering, Babeș-Bolyai University; Iuliu Hațieganu University of Medicine and Pharmacy Cluj-Napoca, Romania. Email: lunguclaudiu5555@gmail.com. https://orcid.org/0000-0002-5416-3142

DOI:

https://doi.org/10.24193/subbchem.2018.1.13

Keywords:

Topological descriptors; QSAR; Regeression model; CCR3 inhibitors

Abstract

A series of compounds with known inhibitory activity for C-C chemokine receptor type 3 (CCR₃) was considered in order to build a predictive model useful in further development of novel CCR₃inhibitors. Model was built using topological descriptors (Cluj indices included) and multiple linear regression. Principal component analysis was applied in order to enhance the model. Errors were taken into consideration and discussed. Finally, vertex invariants based on thermal conductivity layer matrix proved to be a valuable tool in bioactivity prediction of CCR₃ inhibitors.

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