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Fig. 2 | BMC Chemistry

Fig. 2

From: Perturbation-theory machine learning for mood disorders: virtual design of dual inhibitors of NET and SERT proteins

Fig. 2

Selective inhibitors of either NET or SERT correctly predicted by the PTML-MLP model. Such drugs are atomoxetine (ChEMBL641), bupropion (ChEMBL894), desipramine (ChEMBL72), maprotiline (ChEMBL21731), escitalopram (ChEMBL1508), fluoxetine (ChEMBL41), paroxetine (ChEMBL490), and sertraline (ChEMBL809). They present a relatively great structural diversity, which indicates that our PTML-MLP model can identify selective inhibitors when performing virtual screening

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BMC Chemistry

ISSN: 2661-801X

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