C-C CHEMOKINE RECEPTOR TYPE 3 INHIBITORS: BIOACTIVITY PREDICTION USING LOCAL VERTEX INVARIANTS BASED ON THERMAL CONDUCTIVITY LAYER MATRIX
Claudiu Nicolae Lungu · Studia Universitatis Babeș-Bolyai Chemia · 2018
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 CCR3 inhibitors. 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.