The performance of our new method 2SBR-SVM and that of previously used methods Combi-SVM, ML-kNN and RAkEL-DT in predicting dopamine receptor multi-subtype ligands as non-selective ligands.

<p>The performance of our new method 2SBR-SVM and that of previously used methods Combi-SVM, ML-kNN and RAkEL-DT in predicting dopamine receptor multi-subtype ligands as non-selective ligands.</p

Datasets of our collected dopamine receptor multi-subtype ligands.

<p>Four groups of this dataset were used as negative samples for testing subtype selectivity of our developed multi-label machine learning models.</p

Top-ranked molecular descriptors for distinguishing dopamine receptor subtype D1, D2, D3 or D4 selective ligands selected by RFE feature selection method.

<p>Top-ranked molecular descriptors for distinguishing dopamine receptor subtype D1, D2, D3 or D4 selective ligands selected by RFE feature selection method.</p

Datasets of our collected dopamine receptor D1, D2, D3 and D4 selective ligands against another subtype.

<p>The binding affinity ratio is the experimentally measured binding affinity to the second subtype divided by that to the first subtype: (Ki of the second subtype / Ki of the first subtype). This dataset was used as positive samples for testing subtype selectivity of our developed virtual screening models.</p

Datasets of our collected dopamine receptor D1, D2, D3 and D4 ligands, non-ligands and putative non-ligands.

<p>Dopamine receptor D1, D2, D3 and D4 ligands (Ki <1 μM) and non-ligands (ki >10 μM) were collected as described in method section, and putative non-ligands were generated from representative compounds of compound families with no known ligand. These datasets were used for training and testing the multi-label machine learning models.</p

The performance of our new method 2SBR-SVM and that of previously used methods Combi-SVM, ML-kNN and RAkEL-DT in predicting dopamine receptor subtype selective ligands.

<p>The performance of our new method 2SBR-SVM and that of previously used methods Combi-SVM, ML-kNN and RAkEL-DT in predicting dopamine receptor subtype selective ligands.</p