Fig. 2

Illustration of our data splitting strategy. We distinguish between three MMP-sets, \({\mathcal {M}}_{\text {train}}, {\mathcal {M}}_{\text {inter}}\) and \({\mathcal {M}}_{\text {test}}\), depending on whether both MMP-compounds are in \({\mathcal {D}}_{\text {train}}\), one MMP-compound is in \({\mathcal {D}}_{\text {train}}\) and the other one is in \({\mathcal {D}}_{\text {test}}\), or both MMP-compounds are in \({\mathcal {D}}_{\text {test}}\). We additionally consider a fourth MMP-set, \({\mathcal {M}}_{\text {cores}}\), consisting of the MMPs in \({\mathcal {M}}_{\text {test}}\) whose structural cores do not appear in \({\mathcal {M}}_{\text {train}} \cup {\mathcal {M}}_{\text {inter}}\)