Compare #3671 — BiometalDB

{"N": 7}

Ground Truth

1.000

Single-lig

0.583

Sequential

-0.417

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 2}

#2 c1cc2ccc3ccc[n]4->[Ru+2]<-[n](c1)c2c34 0.995

#3 c1[nH]c[n]2->[Ru+2]<-[NH2]CCc12 0.979

#4 c1cc2ccc3ccc[n]4->[Ru+2]5(<-[n](c1)c2c34)<-[n]1cccc2ccc3ccc[n]->5c3c21 0.273

#5 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[n]4cccc5ccc6ccc[n]->3c6c54)c12 0.038

#6 [Ru+2]<-[NH2]CCc1c[nH]cn1 0.007

#7 [Ru+2]<-[n]1cccc2ccc3cccnc3c21 0.006

#8 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]<-[NH2]CCc3c[nH]cn3)c12 0.000

#9 c1cnc2c(c1)[cH]1->[Ru+2]3<-[cH]1c1ccc[n]->3c21 0.000

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

#11 c1cnc2c3ncccc3[cH]3->[Ru+2]<-[cH]3c2c1 0.000

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

#13 NCC[c]12->[Ru+2]<-[n]1c[nH]c2 0.000

#14 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)c12 0.000

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

#16 NCCc1c[nH]c[n]1->[Ru+2]1<-[cH]2c3cccnc3c3ncccc3[cH]->12 0.000

#17 NCCc1c[nH]c[n]1->[Ru+2]1<-[cH]2cnc3c4ncccc4ccc3[cH]->12 0.000

#18 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](cc3[cH]->54)c2c1 0.000

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

#20 c1c[cH]2->[Ru+2]3<-[cH]4cnc5c(n1)c2ccc5[cH]->34 0.000

#21 [Ru+2]<-[cH]1cnc2c(ccc3cccnc32)c1 0.000

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

#23 [Ru+2]<-[cH]1cc2cccnc2c2ncccc21 0.000

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

#25 [Ru+2]<-[cH]1ccnc2c3ncccc3ccc21 0.000

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

#27 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)cnc12 0.000

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

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

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 12}