Compare #189 — BiometalDB

{"N": 3}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 2}

#2 c1cc[n]2->[Ru+2]<-[n]3c(-c2c1)[nH]c1ccccc13 0.999

#2 c1cc[n]2->[Ru+2]<-[n]3c(-c2c1)[nH]c1ccccc13 1.000

#2 C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]2431<-[n]2ccccc2-c2[nH]c3ccccc3[n]->12 0.760

#3 C1=C[CH]2[Ru+2][CH]2C=C1 0.039

#3 [Ru+2]<-[n]1c(-c2ccccn2)[nH]c2ccccc21 0.010

#3 C1=C[CH]2[CH](C=C1)[Ru+2]21<-[n]2ccccc2-c2[nH]c3ccccc3[n]->12 0.350

#4 C1=C[CH]2[Ru+2][CH]2c2[nH]c(-c3ccccn3)nc21 0.000

#4 [Ru+2]<-[n]1ccccc1-c1nc2ccccc2[nH]1 0.000

#4 c1cc[n]2->[Ru+]34(<-[cH]5ccc[cH]->3[cH]->45)<-[n]3c(-c2c1)[nH]c1ccccc13 0.190

#5 c1cc[n]2->[Ru+2]3<-[cH]4ccc5nc(-c2c1)[nH]c5[cH]->34 0.000

#5 C1=C[CH]2[Ru+2][CH]2c2nc(-c3ccccn3)[nH]c21 0.000

#5 c1cc[n]2->[Ru+2]34567(<-[cH]8[cH]->3[cH]->4[cH]->5[cH]->6[cH]->78)<-[n]3c(-c2c1)... 0.060

#6 c1cc[n]2->[Ru+2]3<-[cH]4ccc5[nH]c(-c2c1)nc5[cH]->34 0.000

#6 C1=C[CH]2[Ru+2][CH]2c2[nH]c(-c3ccccn3)nc21 0.000

#6 c1cc[n]2->[Ru+2]3(<-[cH]4cccc[cH]->34)<-[n]3c(-c2c1)[nH]c1ccccc13 0.020

#7 [Ru+2]<-[cH]1ccccc1 0.000

#7 c1ccc2c(c1)[nH]c1-c3ncc[cH]4->[Ru+2](<-[cH]34)<-[n]12 0.000

#7 c1cc[n]2->[Ru+2]345(<-[cH]6cc[cH]->3[cH]->4[cH]->56)<-[n]3c(-c2c1)[nH]c1ccccc13 0.010

#8 c1ccc(-c2nc3cc[cH]4->[Ru+2]<-[cH]4c3[nH]2)nc1 0.000

#8 c1ccc(-c2nc3c(cc[cH]4->[Ru+2]<-[cH]34)[nH]2)nc1 0.000

#8 c1cc[cH](->[Ru+2]2<-[n]3ccccc3-c3[nH]c4ccccc4[n]->23)cc1 0.000

#9 c1ccc2[nH]c(-c3c[cH]4->[Ru+2]<-[cH]4cn3)nc2c1 0.000

#9 c1cc[n]2->[Ru+2]3<-[cH]4ccc5nc(-c2c1)[nH]c5[cH]->34 0.000

#10 c1ccc(-c2nc3c([nH]2)[cH]2->[Ru+2]45<-[cH]3[cH]->4[cH]->52)nc1 0.000

#10 c1ccc(-c2nc3cc[cH]4->[Ru+2]<-[cH]4c3[nH]2)nc1 0.000

#11 c1ccc2[nH]c(-c3nc[cH]4->[Ru+]5<-[cH]3[cH]->54)nc2c1 0.000

#11 c1cc[n]2->[Ru+2]3<-[cH]4ccc5[nH]c(-c2c1)nc5[cH]->34 0.000

#12 c1ccc(-c2nc3c(ccc[cH]3->[Ru+2]3<-[cH]4cccc[cH]->34)[nH]2)nc1 0.000

#12 c1ccc(-c2nc3c[cH]4->[Ru+]5<-[cH](c3[nH]2)[cH]->54)nc1 0.000

#13 c1cc2[nH]c3-c4c[cH]5->[Ru+2](<-[cH](c1)c2n3)<-[cH]5cn4 0.000

#13 c1ccc2[nH]c(-c3c[cH]4->[Ru+2]<-[cH]4cn3)nc2c1 0.000

#14 c1c[cH]2->[Ru+2]3<-[cH]4ccc5[nH]c(-c1nc2)nc5[cH]->34 0.000

#14 c1ccc2[nH]c(-c3ncc[cH]4->[Ru+2]<-[cH]34)nc2c1 0.000

#15 c1cc[cH](->[Ru+2]2<-[cH]3ccc4nc(-c5ccccn5)[nH]c4[cH]->23)cc1 0.000

#15 c1ccc(-c2[nH]c3c4cc[cH]5->[Ru+2](<-[cH]35)<-[n]24)nc1 0.000

#16 c1cc[cH](->[Ru+2]2<-[cH]3cnc(-c4nc5ccccc5[nH]4)c[cH]->23)cc1 0.000

#16 c1ccc2c(c1)[nH]c1-c3c[cH]4->[Ru+2](<-[cH]4cn3)<-[n]12 0.000

#17 c1ccc(-c2nc3ccc[cH](->[Ru+2]4<-[cH]5cccc[cH]->45)c3[nH]2)nc1 0.000

#17 C1=NC(c2nc3ccccc3[nH]2)=C[CH]2[Ru+2][CH]12 0.000

#18 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c5nc1c(c2)[nH]5)c[cH]->34 0.000

#18 c1ccc(-c2nc3c(c[cH]4->[Ru+]5<-[cH]3[cH]->54)[nH]2)nc1 0.000

#19 c1ccc(-c2nc3cc[cH](->[Ru+2]4<-[cH]5cccc[cH]->45)cc3[nH]2)nc1 0.000

#19 c1cc[n]2->[Ru+2]3<-[cH]4cc5nc(-c2c1)[nH]c5c[cH]->34 0.000

#20 c1cc2nc3-c4c[cH]5->[Ru+2](<-[cH](c1)c2[nH]3)<-[cH]5cn4 0.000

#20 c1ccc(-c2nc3c[cH]4->[Ru+2]<-[cH]4cc3[nH]2)nc1 0.000

#21 c1cc[cH](->[Ru+2]2<-[cH]3ccnc(-c4nc5ccccc5[nH]4)[cH]->23)cc1 0.000

#21 c1ccc2[nH]c(-c3nc[cH]4->[Ru+]5<-[cH]3[cH]->54)nc2c1 0.000

#22 c1c[cH]2->[Ru+2]3<-[cH]4ccc5nc(-c(n1)[cH]->32)[nH]c5c4 0.000

#22 c1ccc(-c2nc3c([nH]2)[cH]2->[Ru+2]45<-[cH]3[cH]->4[cH]->52)nc1 0.000

#23 c1c[cH]2->[Ru+2]3<-[cH]4cc5nc(-c1nc2)[nH]c5c[cH]->34 0.000

#23 c1ccc(-c2[nH]c3c[cH]4->[Ru+2]5<-[cH]4cc3[n]->52)nc1 0.000

#24 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c5nc(c2)c1[nH]5)c[cH]->34 0.000

#24 c1ccc(-c2nc3c([nH]2)[CH]2[CH]4[CH]5[CH]3[Ru+2]254)nc1 0.000

#25 c1ccc2[nH]c(-c3nccc[cH]3->[Ru+2]3<-[cH]4cccc[cH]->34)nc2c1 0.000

#25 c1cc2[nH]c3-c4c[cH]5->[Ru+2](<-[cH](c1)c2n3)<-[cH]5cn4 0.000

#26 c1c[cH]2->[Ru+2]3<-[cH]4ccc5[nH]c(-c1nc2)nc5[cH]->34 0.000

#27 [Ru+2]<-[cH]1cccc2[nH]c(-c3ccccn3)nc21 0.000

#28 c1cc2[nH]c3-c4ncc[cH]5->[Ru+2](<-[cH](c1)c2n3)<-[cH]45 0.000

#29 [Ru+2]<-[cH]1ccc(-c2nc3ccccc3[nH]2)nc1 0.000

#30 c1c[cH]2->[Ru+2]3<-[cH]4ccc5nc(-c1nc2)[nH]c5[cH]->34 0.000

#31 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c5nc1c(c2)[nH]5)c[cH]->34 0.000

#32 [Ru+2]<-[cH]1cccnc1-c1nc2ccccc2[nH]1 0.000

#33 c1cc2nc3-c4c[cH]5->[Ru+2](<-[cH](c1)c2[nH]3)<-[cH]5cn4 0.000

#34 c1c[cH]2->[Ru+2]3<-[cH]4ccc5nc(-c(n1)[cH]->32)[nH]c5c4 0.000

#35 c1cc2nc3-c4ncc[cH]5->[Ru+2](<-[cH](c1)c2[nH]3)<-[cH]45 0.000

#36 c1cnc2-c3nc4c(cc[cH]5->[Ru+2](<-[cH]2c1)<-[cH]45)[nH]3 0.000

#37 [Ru+2]<-[cH]1cccc2nc(-c3ccccn3)[nH]c21 0.000

#38 c1c[cH]2->[Ru+2]3<-[cH]4ccc5[nH]c(-c(c2)n1)nc5[cH]->34 0.000

#39 c1c[cH]2->[Ru+2]3<-[cH]4cc5nc(-c1nc2)[nH]c5c[cH]->34 0.000

#40 [Ru+2]<-[cH]1ccc2nc(-c3ccccn3)[nH]c2c1 0.000

#41 c1cnc2-c3nc4cc[cH]5->[Ru+2](<-[cH]2c1)<-[cH]5c4[nH]3 0.000

#42 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c5nc(c2)c1[nH]5)c[cH]->34 0.000

#43 c1c[cH]2->[Ru+2]3<-[cH]4ccc5nc(-c(c2)n1)[nH]c5[cH]->34 0.000

#44 c1c[cH]2->[Ru+2]3<-[cH]4ccc5[nH]c(-c(n1)[cH]->32)nc5c4 0.000

#45 c1cnc2-c3nc4c[cH]5->[Ru+2](<-[cH]2c1)<-[cH]5cc4[nH]3 0.000

#46 c1c[cH]2->[Ru+2]3<-[cH]4cc5nc(-c(c2)n1)[nH]c5c[cH]->34 0.000

#47 [Ru+2]<-[cH]1ccc2[nH]c(-c3ccccn3)nc2c1 0.000

#48 [Ru+2]<-[cH]1ccnc(-c2nc3ccccc3[nH]2)c1 0.000

Sequential multi-lig (v2) — 270 candidates