Compare #400 — BiometalDB

{"N": 6}

Ground Truth

0.000

Single-lig

0.500

Sequential

+0.500

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 2}

#2 c1cc[n]2->[Ru+2]<-[n]3ccccc3-c2c1 0.997

#3 OC1=[O]->[Ru+2]<-[n]2cc3[nH]c4ccccc4c3cc21 0.878

#4 [Ru+2]<-[n]1ccccc1-c1ccccn1 0.001

#5 O=C(O)c1c[c]23->[Ru+2]<-[c]24ccccc4[nH]c3cn1 0.000

#6 O=C(O)c1cc2c3c([nH]c2cn1)[CH]1[CH]2[CH]4[CH]3[Ru+2]124 0.000

#7 O=C(O)c1cc2c3c[n]1->[Ru+2]1<-[cH]4ccc2c([nH]3)[cH]->14 0.000

#8 O=C(O)c1cc2c(cn1)[nH]c1c2[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#9 O=C(O)c1cc2c3c[n]1->[Ru+2]1<-[cH]4cc([nH]3)c2c[cH]->14 0.000

#10 O=C([OH]->[Ru+2])c1cc2c(cn1)[nH]c1ccccc12 0.000

#11 O=C(O)c1cc2c(cn1)[nH]c1cc[cH]3->[Ru+2](<-[cH]3c12)<-[n]1ccccc1-c1ccccn1 0.000

#12 O=C(O)c1cc2c(c[n]1->[Ru+2](<-[n]1ccccc1-c1ccccn1)<-[n]1ccccc1-c1ccccn1)[nH]c1ccc... 0.000

#13 c1ccc(-c2ncc[cH]3->[Ru+2](<-[cH]23)<-[n]2ccccc2-c2ccccn2)nc1 0.000

#14 O=C(O)c1ncc2[nH]c3ccccc3c2[cH]1->[Ru+2]1<-[cH]2cnc(-c3ccccn3)c[cH]->12 0.000

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

#16 O=C(O)c1cc2c(cn1)[nH]c1ccc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)c12 0.000

#17 O=C(O)c1cc2c(cn1)[nH]c1cc[cH]3->[Ru+2](<-[cH]4ccc(-c5ccccn5)nc4)<-[cH]3c12 0.000

#18 O=C(O)c1cc2c(cn1)[nH]c1ccc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)c12 0.000

#19 c1c[cH]2->[Ru+2]3<-[cH]4ccc(-c(n1)[cH]->32)nc4 0.000

#20 [Ru+2]<-[cH]1ccnc(-c2ccccn2)c1 0.000

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

#22 O=C(O)c1cc2c(cn1)[nH]c1c[cH]3->[Ru+2](<-[cH]4ccc(-c5ccccn5)nc4)<-[cH]3cc12 0.000

#23 O=C(O)c1cc2c(cn1)[nH]c1c[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)ccc12 0.000

#24 O=C(O)c1cc2c(cn1)[nH]c1cc[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]3c12 0.000

#25 O=C(O)c1cc2c(cn1)[nH]c1cc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)cc12 0.000

#26 O=C(O)c1cc2c(cn1)[nH]c1c[cH]3->[Ru+2](<-[cH]4ccnc(-c5ccccn5)c4)<-[cH]3cc12 0.000

#27 c1ccc(-c2cc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)cn2)nc1 0.000

#28 c1ccc(-c2cc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)cn2)nc1 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"O": 3, "N": 9}