Compare #582 — BiometalDB

{"N": 6}

Ground Truth

0.333

Single-lig

0.750

Sequential

+0.417

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 3}

#2 c1cn2C3n4ccc[n]4->[Ru+2](<-[n]2c1)<-[n]1cccn13 0.766

#3 NCc1cc[n](->[Ru+2])cc1 0.386

#4 c1ccc2c(c1)[n]1->[Ru+2]34<-[n]5cccc6c5c5c(ccc[n]->35)c(c61)[n]->42 0.205

#5 c1cnn(C2n3ccc[n]3->[Ru+2]<-[n]3cccn32)c1 0.085

#6 c1ccc2c(c1)nc1c3cccnc3c3ncccc3c1[n]2->[Ru+2]1<-[n]2cccn2C(n2cccn2)n2ccc[n]->12 0.004

#7 c1ccc2nc3c4ccc[n](->[Ru+2]<-[n]5cccn5C(n5cccn5)n5cccn5)c4c4ncccc4c3nc2c1 0.001

#8 NCc1cc[n](->[Ru+2]<-[n]2c3ccccc3nc3c4cccnc4c4ncccc4c32)cc1 0.001

#9 c1ccc2c(c1)nc1c3cccnc3c3ncccc3c1[n]2->[Ru+2]<-[n]1cccn1C(n1cccn1)n1cccn1 0.000

#10 c1ccc2nc3c(nc2c1)c1ccc[n]2->[Ru+2]4<-[cH]5cnc(c3[cH]->45)c12 0.000

#11 c1cnc2c(c1)c1nc3cc[cH]4->[Ru+2]5<-[cH]4c3nc1c1ccc[n]->5c12 0.000

#12 c1cnc2c(c1)c1nc3cc[cH]4->[Ru+2]<-[cH]4c3nc1c1cccnc12 0.000

#13 c1ccc2c(c1)nc1c3c4nc[cH]5->[Ru+2](<-[cH]35)<-[n]2c1c1cccnc14 0.000

#14 c1cnc2c(c1)c1nc3c[cH]4->[Ru+2]5<-[cH]4cc3[n]->5c1c1cccnc12 0.000

#15 c1cnc2c(c1)c1nc3c(nc1c1cccnc12)[cH]1->[Ru+2]24<-[cH]3[cH]->2[cH]->41 0.000

#16 c1cnc2c(c1)c1nc3c(nc1c1cccnc12)[CH]1[CH]2[CH]4[CH]3[Ru+2]142 0.000

#17 NCc1cc[n](->[Ru+2]2<-[cH]3cc4nc5c6cccnc6c6ncccc6c5nc4c[cH]->23)cc1 0.000

#18 c1cnc2c(c1)c1nc3cc[cH]4->[Ru+2]5<-[cH]6ccnc2c6c1nc3[cH]->54 0.000

#19 c1cnc2c(c1)c1nc3c4cc[cH]5->[Ru+2](<-[cH]6ccnc2c6c1n4)<-[cH]35 0.000

#20 c1cnc2c(c1)c1nc3ccc[cH]4->[Ru+2]5<-[cH]6cnc2c(c1nc34)[cH]->56 0.000

#21 c1cnc2c(c1)c1nc3cc[cH]4->[Ru+2]5<-[cH]6cnc2c(c6)c1nc3[cH]->54 0.000

#22 c1ccc2nc3c(nc2c1)c1c[cH]2->[Ru+2]4<-[cH]5cnc(c1nc2)c3[cH]->45 0.000

#23 c1cnc2c(c1)c1nc3c[cH]4->[Ru+2]5<-[cH]6cnc2c(c1nc3cc4)[cH]->56 0.000

#24 [Ru+2]<-[cH]1ccnc2c3ncccc3c3nc4ccccc4nc3c21 0.000

#25 [Ru+2]<-[cH]1ccc2nc3c4cccnc4c4ncccc4c3nc2c1 0.000

#26 c1cnc2c(c1)c1nc3cc[cH]4->[Ru+2](<-[cH]5cnn(C(n6cccn6)n6cccn6)c5)<-[cH]4c3nc1c1cc... 0.000

#27 c1ccc2nc3c(nc2c1)c1cccnc1c1nc[cH]2->[Ru+2](<-[cH]4cnn(C(n5cccn5)n5cccn5)c4)<-[cH... 0.000

#28 c1cnc2c(c1)c1nc3c[cH]4->[Ru+2](<-[cH]5cnn(C(n6cccn6)n6cccn6)c5)<-[cH]4cc3nc1c1cc... 0.000

#29 NCc1ccnc[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4c4nc5ccccc5nc4c3[cH]->12 0.000

#30 NCc1ccnc[cH]1->[Ru+2]1<-[cH]2cc3nc4c5cccnc5c5ncccc5c4nc3c[cH]->12 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 8}