Compare #652 — BiometalDB

{"N": 8}

Ground Truth

0.400

Single-lig

0.000

Sequential

-0.400

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 2}

#2 c1cc[n]2->[Ru+2]<-[n]3ccccc3-c2c1 0.554

#3 S=C(N/N=C/c1ccncc1)N[N]1=Cc2ccc3ccccc3[n]2->[Ru+2]<-1 0.071

#4 C(/c1ccc2ccccc2n1)=[N]1\NC(N/N=C/c2ccncc2)=[S]->[Ru+2]<-1 0.016

#5 S=C1N/N=C/c2ccc3ccccc3[n]2->[Ru+2]<-[N](=C\c2ccncc2)/N1 0.000

#6 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000

#7 S=C(N/N=C/c1ccncc1)N/N=C/c1ccc2c[cH]3->[Ru+]4<-[cH](c2n1)[cH]->43 0.000

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

#9 S=C(N/N=C/c1ccncc1)N/N=C/c1ccc2c(n1)[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.000

#10 S=C(N/N=C/c1cc[n](->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]->23)cc1)N/N=C/c1ccc2ccccc2... 0.000

#11 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)c1 0.000

#12 S=C(N/N=C/c1ccncc1)N/N=C/c1ccc2cc[cH]3->[Ru+2](<-[cH]3c2n1)<-[n]1ccccc1-c1ccccn1 0.000

#13 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc(-c3ccccn3)c[cH]->12 0.000

#14 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccnc(-c3ccccn3)[cH]->12 0.000

#15 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4ccc(/C=N/NC(=S)N/N=C/c5ccncc5)nc43)<-[cH]... 0.000

#16 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c1nc2)c[cH]->34 0.000

#17 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c(c2)n1)c[cH]->34 0.000

#18 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4nc(/C=N/NC(=S)N/N=C/c5ccncc5)ccc4[cH]->23)... 0.000

#19 c1c[cH]2->[Ru+2]3<-[cH]4ccnc(-c(c2)n1)[cH]->34 0.000

#20 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4ccc(/C=N/NC(=S)N/N=C/c5ccncc5)nc4c3)<-[cH]... 0.000

#21 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3ccc(/C=N/NC(=S)N/N=C/c4ccncc4)nc3c[cH]->12 0.000

#22 S=C(N/N=C/c1ccncc1)N/N=C/c1nc2c3ccc[cH]2->[Ru+2]2<-[cH]1[cH]->23 0.000

#23 S=C(N/N=C/c1ccncc1)N/N=C/c1nc2c[cH]3->[Ru+2]4<-[cH]1[cH]->4c2cc3 0.000

#24 S=C(N/N=C/c1ccncc1)N/N=C/c1ccc2c(ccc[cH]2->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23... 0.000

#25 S=C(N/N=C/c1ccncc1)N/N=C/c1ccc2c[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)ccc... 0.000

#26 S=C(N/N=C/c1ccncc1)N/N=C/c1nc2ccccc2[cH]2->[Ru+2](<-[cH]3ccnc(-c4ccccn4)c3)<-[cH... 0.000

#27 S=C(N/N=C/c1ccncc1)N/N=C/c1c[cH](->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]->23)c2ccccc... 0.000

#28 S=C(N/N=C/c1ccncc1)N/N=C/c1ccc2c[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)ccc... 0.000

#29 S=C(N/N=C/c1ccncc1)N/N=C/c1ccc2cc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)cc... 0.000

#30 S=C(N/N=C/c1ccncc1)N/N=C/c1ccc2c[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]3cc2n... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"S": 2}