Compare #731 — BiometalDB

{"N": 6}

Ground Truth

0.250

Single-lig

0.000

Sequential

-0.250

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 4}

#2 c1cc2ccc3ccc[n]4->[Ru+2]5(<-[n](c1)c2c34)<-[n]1cccc2ccc3ccc[n]->5c3c21 0.270

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

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

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

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

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

#8 [c-]1c2-c3c4[nH]c5ccccc5c4cc[n]3->[Ru+2]3<-[cH]1[cH]->3cc2 0.000

#9 [c-]1c(-c2nccc3c2[nH]c2ccccc23)[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#10 [c-]1ccccc1-c1nccc2c1[nH]c1c2c[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#11 [c-]1ccccc1-c1nccc2c1[nH]c1c[cH]3->[Ru+2]<-[cH]3cc12 0.000

#12 [c-]1c2-c3nccc4c3[nH]c3c[cH]5->[Ru+2](<-[cH]1ccc2)<-[cH]5cc34 0.000

#13 [c-]1c2-c3nccc4c3[nH]c3cc[cH](->[Ru+2]5<-[cH]1[cH]->5cc2)cc34 0.000

#14 [c-]1cc[cH]2->[Ru+2]3<-[cH]4cc5[nH]c6c(-c1c2)nccc6c5c[cH]->34 0.000

#15 [Ru+2]<-[cH]1cnc(-c2[c-]cccc2)c2[nH]c3ccccc3c21 0.000

#16 [c-]1c(-c2nccc3c2[nH]c2ccccc23)ccc[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4ccc3[cH]->12 0.000

#17 [c-]1cc[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5ccc4[cH]->23)cc1-c1nccc2c1[nH]c1ccccc12 0.000

#18 [c-]1ccccc1-c1nccc2c1[nH]c1cc[cH]3->[Ru+2](<-[cH]4cnc5c(ccc6cccnc65)c4)<-[cH]3c1... 0.000

#19 [c-]1c[cH]2->[Ru+2]3<-[cH]4cccc5[nH]c6c(-c1c[cH]->32)nccc6c54 0.000

#20 [c-]1ccccc1-c1nccc2c1[nH]c1c[cH]3->[Ru+2](<-[cH]4cnc5c(ccc6cccnc65)c4)<-[cH]3cc1... 0.000

#21 [c-]1ccccc1-c1nccc2c1[nH]c1cc[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)cc12 0.000

#22 [c-]1ccccc1-c1nccc2c1[nH]c1c2cc[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5ccc43)<-[cH]12 0.000

#23 [c-]1c[cH]2->[Ru+2]3<-[cH]4ccc5[nH]c6c(-c1c[cH]->32)nccc6c5c4 0.000

#24 [c-]1c[cH]2->[Ru+2]3<-[cH]4cnc(-c1c[cH]->32)c1[nH]c2ccccc2c14 0.000

#25 [c-]1ccccc1-c1nccc2c1[nH]c1c[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6ccc54)<-[cH]3cc12 0.000

#26 [c-]1ccc[cH]2->[Ru+2]3<-[cH]4cc5[nH]c6c(-c12)nccc6c5c[cH]->34 0.000

#27 [c-]1cc[cH]2->[Ru+2](<-[cH]3cc4cccnc4c4ncccc43)<-[cH]2c1-c1nccc2c1[nH]c1ccccc12 0.000

#28 [c-]1cc[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5ccc43)<-[cH]2c1-c1nccc2c1[nH]c1ccccc12 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 6}