Compare #614 — BiometalDB

{"N": 5}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 2}

#2 Cc1cc(C)[n]2->[Ru+2]<-[n]3c(C)cc(C)n3C(C(O)c3ccc4ccccc4n3)n12 0.331

#3 Cc1cc(C)[n]2->[Ru+2]3<-[OH]C(c4ccc5ccccc5n4)C(n12)n1c(C)cc(C)[n]->31 0.044

#4 Cc1cc(C)n(C2C(O)c3ccc4ccccc4[n]3->[Ru+2]<-[n]3c(C)cc(C)n32)n1 0.020

#5 Cc1cc(C)n(C(C(O)c2ccc3ccccc3[n]2->[Ru+2])n2nc(C)cc2C)n1 0.002

#6 Cc1cc(C)n(C(C(O)c2ccc3c(n2)C=C[CH]2[Ru+2][CH]32)n2nc(C)cc2C)n1 0.000

#7 Cc1cc(C)n(C(C(O)c2ccc3c4cc[cH]5->[Ru+2](<-[cH]35)<-[n]24)n2nc(C)cc2C)n1 0.000

#8 Cc1cc(C)n(C(C(O)c2ccc3c[cH]4->[Ru+2]5<-[cH]4cc3[n]->52)n2nc(C)cc2C)n1 0.000

#9 Cc1cc(C)n(C(C(O)c2ccc3c(cc[cH]4->[Ru+2]<-[cH]34)n2)n2nc(C)cc2C)n1 0.000

#10 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000

#11 Cc1cc(C)n(C(C(O)c2ccc3c[cH]4->[Ru+]5<-[cH](c3n2)[cH]->54)n2nc(C)cc2C)n1 0.000

#12 Cc1cc(C)n(C(C(O)c2ccc3c(n2)[CH]2[CH]4[CH]5[CH]3[Ru+2]254)n2nc(C)cc2C)n1 0.000

#13 Cc1cc(C)n(C(C(O)c2ccc3c[cH]4->[Ru+2]<-[cH]4cc3n2)n2nc(C)cc2C)n1 0.000

#14 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3c(C(O)C(n4nc(C)cc4C)n4nc(C)cc4C)nc4ccccc4[cH]-... 0.000

#15 Cc1cc(C)n(C(C(O)c2ccc3ccccc3n2)n2nc(C)[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->3... 0.000

#16 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4ccc(C(O)C(n5nc(C)cc5C)n5nc(C)cc5C)nc4[cH]-... 0.000

#17 Cc1cc(C)n(C2C(O)c3ccc4c(cc[cH]5->[Ru+2](<-[cH]6c(C)nn2c6C)<-[cH]45)n3)n1 0.000

#18 Cc1cc(C)n(C(C(O)c2nc3ccccc3[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]23)n2nc(C)c... 0.000

#19 Cc1cc(C)n(C2C(O)c3ccc4c[cH]5->[Ru+2](<-[cH]6c(C)nn2c6C)<-[cH]5cc4n3)n1 0.000

#20 Cc1cc(C)n(C(C(O)c2ccc3c(cc[cH]4->[Ru+2](<-[cH]5cc(C(C)C)ccc5C)<-[cH]34)n2)n2nc(C... 0.000

#21 Cc1cc(C)n(C(C(O)c2nc3c[cH]4->[Ru+2]5<-[cH]2[cH]->5c3cc4)n2nc(C)cc2C)n1 0.000

#22 Cc1cc(C)n(C(C(O)c2ccc3cc[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)cc3n2)n2nc(C... 0.000

#23 Cc1cc(C)n(C(C(O)c2nc3c4cc[cH]5->[Ru+2](<-[cH]2c4)<-[cH]35)n2nc(C)cc2C)n1 0.000

#24 Cc1cc(C)n(C(C(O)c2nc3cc[cH]4->[Ru+2]5<-[cH]2cc3[cH]->54)n2nc(C)cc2C)n1 0.000

#25 Cc1cc(C)n(C(C(O)c2c[cH]3->[Ru+2]4<-[cH]5ccc3c(n2)[cH]->45)n2nc(C)cc2C)n1 0.000

#26 Cc1cc(C)n(C(C(O)c2ccc3c[cH]4->[Ru+2](<-[cH]5cc(C(C)C)ccc5C)<-[cH]4cc3n2)n2nc(C)c... 0.000

#27 Cc1cc(C)n(C(C(O)c2nc3c[cH]4->[Ru+2]5<-[cH]2cc3c[cH]->54)n2nc(C)cc2C)n1 0.000

#28 Cc1cc(C)n(C(C(O)c2c[cH]3->[Ru+2]4<-[cH]5cc(n2)c3c[cH]->45)n2nc(C)cc2C)n1 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 6}