Compare #734 — BiometalDB

{"N": 6}

Ground Truth

0.000

Single-lig

0.500

Sequential

+0.500

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 5}

#2 Oc1cccc2-c3cccc(O)[n]3->[Ru+2]3(<-[n]12)(<-[n]1cccc2c4c(c5cccnc5c21)OCCO4)<-[n]1... 0.134

#3 Oc1cccc2-c3cccc(O)[n]3->[Ru+2](<-[n]12)(<-[n]1cccc2c3c(c4cccnc4c21)OCCO3)<-[n]1c... 0.056

#4 [Ru+2]<-[n]1cccc2c3c(c4cccnc4c21)OCCO3 0.032

#5 Oc1cccc(-c2cccc(O)[n]2->[Ru+2]23(<-[n]4cccc5c6c(c7ccc[n]->2c7c54)OCCO6)<-[n]2ccc... 0.012

#6 Oc1cccc(-c2cccc(O)[n]2->[Ru+2]2(<-[n]3cccc4c5c(c6cccnc6c43)OCCO5)<-[n]3cccc4c5c(... 0.008

#7 c1cnc2c(c1)c1c(c3ccc[n](->[Ru+2]<-[n]4cccc5c6c(c7cccnc7c54)OCCO6)c32)OCCO1 0.002

#8 Oc1cccc(-c2cccc([OH]->[Ru+2])n2)n1 0.000

#9 Oc1cccc(-c2cccc(O)[n]2->[Ru+2]<-[n]2cccc3c4c(c5cccnc5c32)OCCO4)n1 0.000

#10 c1cc2c3c(c4c5nc[cH]6->[Ru+2](<-[cH]46)<-[n](c1)c25)OCCO3 0.000

#11 Oc1cccc(-c2c[cH]3->[Ru+2]<-[cH]3c(O)n2)n1 0.000

#12 c1cnc2c(c1)c1c(c3c2nc[cH]2->[Ru+2](<-[cH]32)<-[n]2cccc3c4c(c5cccnc5c32)OCCO4)OCC... 0.000

#13 Oc1cccc(-c2cccc(O)[n]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5c(c4[cH]->23)OCCO5)n1 0.000

#14 Oc1nc2-c3c[cH]4->[Ru+2](<-[cH]1cc2)<-[cH]4c(O)n3 0.000

#15 c1c[cH]2->[Ru+2]3<-[cH]4cnc5c(n1)c2c1c(c5[cH]->34)OCCO1 0.000

#16 Oc1cccc(-c2cc[cH](->[Ru+2])c(O)n2)n1 0.000

#17 [Ru+2]<-[cH]1ccnc2c3ncccc3c3c(c21)OCCO3 0.000

#18 c1cnc2c(c1)c1c(c3c2ncc[cH]3->[Ru+2]2<-[cH]3cnc4c5ncccc5c5c(c4[cH]->23)OCCO5)OCCO... 0.000

#19 Oc1cccc(-c2nc(O)cc[cH]2->[Ru+2])n1 0.000

#20 Oc1cc[cH]2->[Ru+2]3<-[cH]4cc(-c2n1)nc(O)[cH]->34 0.000

#21 Oc1c[cH]2->[Ru+2]3<-[cH]4ccc(-c(n1)[cH]->32)nc4O 0.000

#22 c1cnc2c(c1)c1c(c3c[cH](->[Ru+2]4<-[cH]5cnc6c7ncccc7c7c(c6[cH]->45)OCCO7)cnc32)OC... 0.000

#23 Oc1cccc(-c2c[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6c6c(c54)OCCO6)<-[cH]3c(O)n2)n1 0.000

#24 Oc1cccc(-c2cc[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6c(c5[cH]->34)OCCO6)c(O)n2)n1 0.000

#25 Oc1cccc(-c2c[cH]3->[Ru+2](<-[cH]4cnc5c(c4)c4c(c6cccnc65)OCCO4)<-[cH]3c(O)n2)n1 0.000

#26 Oc1cccc(-c2nc(O)c[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6c6c(c54)OCCO6)<-[cH]23)n1 0.000

#27 Oc1cccc(-c2nc(O)cc[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5c(c4[cH]->23)OCCO5)n1 0.000

#28 Oc1cccc(-c2nc(O)c[cH]3->[Ru+2](<-[cH]4cnc5c(c4)c4c(c6cccnc65)OCCO4)<-[cH]23)n1 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 12}