Quantitative prediction of selectivity between the A1 and A2A adenosine receptors

Burggraaff, Lindsey; van Vlijmen, Herman W. T.; IJzerman, Adriaan P.; van Westen, Gerard J. P.

doi:10.1186/s13321-020-00438-3

Journal of Cheminformatics

Table 3 Performances of classification and regression bioactivity models for the A₁AR and A_2AAR

From: Quantitative prediction of selectivity between the A₁ and A_2A adenosine receptors

Protein	Model training type	Dataset in training	Validation set (only A₁AR or A_2AAR compounds, respective of the protein)	MCC	Sensitivity	Specificity	PPV	NPV	ROC
A₁AR	Classification	A₁AR compounds in the A₁AR/A_2AAR dataset + semi-selective compounds	A₁AR/A_2AAR dataset + semi-selective compounds	− 0.09 ± 0.06	0.44 ± 0.09	0.48 ± 0.11	0.46 ± 0.09	0.45 ± 0.06	0.41 ± 0.05
	Classification	A₁AR bioactivity dataset	A₁AR/A_2AAR dataset + semi-selective compounds	− 0.16 ± 0.05	0.39 ± 0.08	0.45 ± 0.10	0.42 ± 0.09	0.41 ± 0.06	0.39 ± 0.04
	Regression	A₁AR compounds in the A₁AR/A_2AAR dataset + semi-selective compounds	A₁AR/A_2AAR dataset + semi-selective compounds	0.09 ± 0.04	0.53 ± 0.09	0.56 ± 0.08	0.54 ± 0.09	0.54 ± 0.08	0.61 ± 0.03
	Regression	A₁AR bioactivity dataset	A₁AR/A_2AAR dataset + semi-selective compounds	0.04 ± 0.06	0.46 ± 0.08	0.58 ± 0.08	0.52 ± 0.10	0.52 ± 0.08	0.59 ± 0.05
	Regression	A₁AR bioactivity dataset	A₁AR bioactivity dataset	0.06 ± 0.07	0.49 ± 0.07	0.58 ± 0.08	0.53 ± 0.07	0.54 ± 0.06	0.60 ± 0.05
A_2AAR	Classification	A_2AAR compounds in the A₁AR/A_2AAR dataset + semi-selective compounds	A₁AR/A_2AAR dataset + semi-selective compounds	0.11 ± 0.09	0.59 ± 0.10	0.50 ± 0.13	0.73 ± 0.05	0.39 ± 0.05	0.59 ± 0.06
	Classification	A_2AAR bioactivity dataset	A₁AR/A_2AAR dataset + semi-selective compounds	0.16 ± 0.11	0.57 ± 0.12	0.56 ± 0.13	0.75 ± 0.06	0.45 ± 0.09	0.61 ± 0.07
	Regression	A_2AAR compounds in the A₁AR/A_2AAR dataset + semi-selective compounds	A₁AR/A_2AAR dataset + semi-selective compounds	0.12 ± 0.10	0.69 ± 0.10	0.40 ± 0.08	0.70 ± 0.04	0.47 ± 0.10	0.64 ± 0.06
	Regression	A_2AAR bioactivity dataset	A₁AR/A_2AAR dataset + semi-selective compounds	0.21 ± 0.07	0.64 ± 0.10	0.56 ± 0.10	0.76 ± 0.04	0.46 ± 0.04	0.69 ± 0.05
	Regression	A_2AAR bioactivity dataset	A_2AAR bioactivity dataset	0.19 ± 0.07	0.63 ± 0.11	0.54 ± 0.09	0.70 ± 0.04	0.50 ± 0.05	0.69 ± 0.05

Query compounds were categorized based on post-classification of the bioactivity predictions: predicted pActivity < 6.5 = inactive and predicted pActivity ≥ 6.5 = active
MCC Matthews Correlation Coefficient, PPV positive predictive value, NPV negative predictive value, ROC receiver operating characteristic

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ISSN: 1758-2946

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