Compare #733 — BiometalDB

{"N": 6}

Ground Truth

0.000

Single-lig

0.500

Sequential

+0.500

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"N": 4}

#2 c1cc2ccc3ccc[n]4->[Ru+2]5(<-[n](c1)c2c34)<-[n]1cccc2ccc3ccc[n]->5c3c21 0.285

#3 Oc1cccc2-c3cccc(O)[n]3->[Ru+2](<-[n]12)<-[n]1cccc2ccc3cccnc3c21 0.047

#4 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[n]4cccc5ccc6ccc[n]->3c6c54)c12 0.035

#5 Oc1cccc(-c2cccc(O)[n]2->[Ru+2]2(<-[n]3cccc4ccc5cccnc5c43)<-[n]3cccc4ccc5ccc[n]->... 0.007

#6 c1cc2[OH]->[Ru+2]<-[OH]c3cccc(-c(c1)n2)n3 0.003

#7 C1=Nc2c(ccc3cccnc23)[CH]2[Ru+2][CH]12 0.000

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

#9 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2](<-[cH]12)<-[n]1cccc2ccc3cccnc3c21 0.000

#10 Oc1cccc(-c2cccc(O)[n]2->[Ru+2]2<-[cH]3cnc4c5ncccc5ccc4[cH]->23)n1 0.000

#11 Oc1cccc(-c2nc(O)c[cH]3->[Ru+2](<-[cH]23)<-[n]2cccc3ccc4cccnc4c32)n1 0.000

#12 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](c2c1)[cH]->5c3c4 0.000

#13 c1cnc2c(c1)c[cH](->[Ru+2]1<-[cH]3c4cccnc4c4ncccc4[cH]->13)c1cccnc21 0.000

#14 c1cnc2c(c1)ccc1c2ncc[cH]1->[Ru+2]1<-[cH]2c3cccnc3c3ncccc3[cH]->12 0.000

#15 Oc1c[cH]2->[Ru+2]3<-[cH]4cc(-c(c2)n1)nc(O)[cH]->34 0.000

#16 c1cnc2c(c1)c[cH](->[Ru+2]1<-[cH]3cnc4c5ncccc5ccc4[cH]->13)c1cccnc21 0.000

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

#18 Oc1cccc(-c2cc[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)c(O)n2)n1 0.000

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

#20 Oc1cccc(-c2c[cH]3->[Ru+2](<-[cH]4cc5cccnc5c5ncccc54)<-[cH]3c(O)n2)n1 0.000

#21 c1cnc2c(c1)ccc1c2ncc[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4ccc3[cH]->12 0.000

#22 Oc1c[cH]2->[Ru+2]3<-[cH]4cc(O)nc(-c(c2)n1)[cH]->34 0.000

#23 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)cnc12 0.000

#24 Oc1cccc(-c2cc[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)c(O)n2)n1 0.000

#25 Oc1cccc(-c2nc(O)c[cH]3->[Ru+2](<-[cH]4cc5cccnc5c5ncccc54)<-[cH]23)n1 0.000

#26 Oc1cccc(-c2nc(O)c[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6ccc54)<-[cH]23)n1 0.000

#27 Oc1cccc(-c2nc(O)c[cH]3->[Ru+2](<-[cH]4cnc5c(ccc6cccnc65)c4)<-[cH]23)n1 0.000

Sequential multi-lig (v2) — 234 candidates

Pred: {"N": 12}