Compare #76 — BiometalDB

{"N": 6}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 350 candidates

Pred: {"N": 2}

#2 c1cc2ccc3cccc4c3c2c(c1)c1c4[n]2->[Ru+2]<-[n]1nc2-c1cnccn1 0.111

#2 Cc1cc[n]2->[Ru+2]<-[n]3ccc(C)cc3-c2c1 1.000

#2 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31 0.250

#2 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[c]... 0.190

#3 Cc1cc[n]2->[Ru+2](<-[n]3ccc(C)cc3-c2c1)<-[n]1nc2c3cccc4ccc5cccc(c2nc1-c1cnccn1)c... 0.051

#3 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2])c1 0.000

#3 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[n]3ccc(C)cc3-c3cc(C)cc[n]->23)c1 0.000

#3 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]... 0.190

#4 Cc1cc[n]2->[Ru+2]3(<-[n]4ccncc4-c4nnc5c6cccc7ccc8cccc(c5n4)c8c76)(<-[n]4ccc(C)cc... 0.002

#4 Cc1ccnc(-c2cc(C)[cH](->[Ru+2])cn2)c1 0.000

#4 Cc1ccnc(-c2cc(C)[cH](->[Ru+2]3<-[n]4ccc(C)cc4-c4cc(C)cc[n]->34)cn2)c1 0.000

#4 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)[CH]1... 0.190

#5 C1=c2c3nc(-c4cnccn4)nnc3c3cccc4ccc(c2c43)[CH]2[Ru+2][CH]12 0.001

#5 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2])c1 0.000

#5 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]2<-[n]3ccc(C)cc3-c3cc(C)cc[n]->23)c1 0.000

#5 Cc1cc[n]2->[Ru+2]345(<-[n]6ccc(C)cc6-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n... 0.170

#6 c1cc2ccc3cccc4c3c2c(c1)c1nc2-c3cncc[n]3->[Ru+2]<-[n](n2)c41 0.000

#6 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]... 0.150

#7 Cc1cc[n]2->[Ru+2]3(<-[n]4cc[n]->3c(-c3nnc5c6cccc7ccc8cccc(c5n3)c8c76)c4)<-[n]3cc... 0.000

#7 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]... 0.150

#8 c1cc2c3nnc(-c4cnccn4)nc3c3cccc4c3c2c(c1)[cH]1->[Ru+2]<-[cH]41 0.000

#8 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)[CH]1... 0.140

#9 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2(<-[n]3ccncc3-c3nnc4c5cccc6ccc7cccc(c4n3)c7c65)<-... 0.000

#9 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)[CH]1... 0.130

#10 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[n]3ccncc3-c3nnc4c5cccc6ccc7cccc(c7c65)c4[n]->2... 0.000

#10 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]... 0.120

#11 C1=C(c2nnc3c4cccc5ccc6cccc(c3n2)c6c54)[N]2[CH]3[CH]4[N]1[Ru+2]432 0.000

#11 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)[CH]1... 0.120

#12 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]<-[n]2nc(-c3cnccn3)nc3c4cccc5ccc6cccc(c6c54)c32)c1 0.000

#12 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)[CH]1... 0.110

#13 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2(<-[n]3ccnc(-c4nnc5c6cccc7ccc8cccc(c5n4)c8c76)c3)... 0.000

#13 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[c]... 0.110

#14 c1cc2ccc3c[cH]4->[Ru+2]<-[cH]4c4c5nnc(-c6cnccn6)nc5c(c1)c2c34 0.000

#14 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[c]... 0.060

#15 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2(<-[n]3ccc(C)cc3-c3cc(C)ccn3)<-[n]3ccncc3-c3nnc4c... 0.000

#15 Cc1cc[n]2->[Ru+]345(<-[cH]6c7ccc8cccc9c%10nnc(-c%11cnccn%11)nc%10c(c7c89)[cH]->3... 0.050

#16 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2(<-[n]3cc[n]->2c(-c2nnc4c5cccc6ccc7cccc(c4n2)c7c6... 0.000

#16 Cc1cc[n]2->[Ru+]345(<-[cH]6c7ccc8cccc9c%10nc(-c%11cnccn%11)nnc%10c(c7c89)[cH]->3... 0.030

#17 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[cH]3c4cccc5c6nnc(-c7cnccn7)nc6c6cccc(c6c54)[cH... 0.000

#17 Cc1cc[n]2->[Ru+2]3456(<-[n]7ccc(C)cc7-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)[CH... 0.020

#18 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]<-[n]2c(-c3cnccn3)nnc3c4cccc5ccc6cccc(c6c54)c32)c1 0.000

#18 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[c]... 0.010

#19 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2(<-[n]3ccnc(-c4nnc5c6cccc7ccc8cccc(c8c76)c5[n]->2... 0.000

#19 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[c]... 0.010

#20 c1cnc(-c2nnc3c(n2)c2c4c5ccc6cc[cH](->[Ru+2]7<-[cH](c5)[cH]->72)c3c64)cn1 0.000

#20 Cc1cc[n]2->[Ru+2]34(<-[cH]5c6cccc7c8nnc(-c9cnccn9)nc8c8cccc(c8c76)[cH]->35)(<-[n... 0.010

#21 [Ru+2]<-[cH]1ccc2ccc3cccc4c5nnc(-c6cnccn6)nc5c1c2c34 0.000

#21 Cc1cc[n]2->[Ru+2]345678(<-[cH]9[cH]->3[c]->43cccc4c%10nc(-c%11cnccn%11)nnc%10c%1... 0.010

#22 c1cc2c3nnc(-c4cnccn4)nc3c3c[cH]4->[Ru+2]5<-[cH]6c(c1)c2c3c(c4)[cH]->56 0.000

#22 Cc1cc[n]2->[Ru+2]34(<-[n]5ccncc5-c5nc6c7cccc8ccc9cccc(c9c87)c6[n]->3n5)(<-[n]3cc... 0.010

#23 [Ru+2]<-[cH]1ccc2c3nnc(-c4cnccn4)nc3c3cccc4ccc1c2c43 0.000

#23 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]1... 0.010

#24 c1cnc(-c2nnc3c(n2)c2c[cH]4->[Ru+2]5<-[cH]6cc7ccc(c4)c2c7c3[cH]->56)cn1 0.000

#24 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]1... 0.010

#25 c1cc2c[cH]3->[Ru+2]4<-[cH]5cc3c3c2c(c1)c1nc(-c2cnccn2)nnc1c3[cH]->45 0.000

#25 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]1... 0.010

#26 [Ru+2]<-[cH]1cc2ccc3cccc4c5nnc(-c6cnccn6)nc5c(c1)c2c34 0.000

#26 Cc1cc[n]2->[Ru+2]3(<-[n]4ccncc4-c4nnc5c6cccc7ccc8cccc(c5n4)c8c76)(<-[n]4ccc(C)cc... 0.000

#27 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[n]3ccnc(-c4nnc5c6cccc7ccc8cccc(c8c76)c5[n]->24... 0.000

#27 Cc1cc[n]2->[Ru+2]345(<-[cH]6c7cccc8c9nnc(-c%10cnccn%10)[n]->3c9c3cccc(c3c87)[cH]... 0.000

#28 Cc1ccnc(-c2cc(C)[cH](->[Ru+2]3<-[cH]4cc5ccc6cccc7c8nnc(-c9cnccn9)nc8c(c5c67)[cH]... 0.000

#28 Cc1cc[n]2->[Ru+2]345(<-[n]6cc[n]->3c(-c3nnc7c8cccc9ccc%10cccc(c%10c98)c7[n]->43)... 0.000

#29 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]2<-[cH]3c4cccc5c6nnc(-c7cnccn7)nc6c6cccc(c6c54)[c... 0.000

#29 Cc1cc[n]2->[Ru+2]34(<-[cH]5cc6c7nc(-c8cnccn8)nnc7c7cccc8ccc(c6c87)[cH]->35)(<-[n... 0.000

#30 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]2<-[cH]3cc4c5nc(-c6cnccn6)nnc5c5cccc6ccc(c4c65)[c... 0.000

#30 Cc1cc[n]2->[Ru+2]34(<-[cH]5cc6c7nnc(-c8cnccn8)nc7c7cccc8ccc(c6c87)[cH]->35)(<-[n... 0.000

#31 Cc1cc[n]2->[Ru+2]34(<-[cH]5cc6ccc7cccc8c9nnc(-c%10cnccn%10)nc9c(c6c78)[cH]->35)(... 0.000

#32 Cc1cc[n]2->[Ru+2]34(<-[cH]5cc6ccc7cccc8c9nc(-c%10cnccn%10)nnc9c(c6c78)[cH]->35)(... 0.000

#33 Cc1cc[n]2->[Ru+2]345(<-[n]6cc[n]->3c(-c3nc7c8cccc9ccc%10cccc(c7n[n]->43)c%10c98)... 0.000

#34 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7ccc8cccc9c%10nnc(-c%11cnccn%11)[n]->3c%10c(c7c89)... 0.000

#35 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7c8nnc(-c9cnccn9)[n]->3c8c3cccc8ccc(c7c83)[cH]->46... 0.000

#36 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7c8c9c(cccc9c9nnc(-c%10cnccn%10)[n]->3c79)ccc8[cH]... 0.000

#37 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7ccc8cccc9c8c7c(c7nnc(-c8cnccn8)[n]->3c97)[cH]->46... 0.000

#38 Cc1cc[n]2->[Ru+2]3(<-[cH]4ccc5c6nc(-c7cnccn7)nnc6c6cccc7ccc4c5c76)(<-[n]4ccc(C)c... 0.000

#39 Cc1cc[n]2->[Ru+2]3(<-[cH]4ccc5c6nnc(-c7cnccn7)nc6c6cccc7ccc4c5c76)(<-[n]4ccc(C)c... 0.000

#40 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7c8c(c[cH]->3[cH]->47)c3nnc(-c4cnccn4)nc3c3cccc6c3... 0.000

#41 Cc1cc[n]2->[Ru+2]3(<-[cH]4cc5cccc6c7nc(-c8cnccn8)nnc7c7cccc4c7c56)(<-[n]4ccc(C)c... 0.000

#42 Cc1cc[n]2->[Ru+2]3(<-[cH]4cc5cccc6c7nnc(-c8cnccn8)nc7c7cccc4c7c56)(<-[n]4ccc(C)c... 0.000

#43 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7c8c(c[cH]->3[cH]->47)c3nc(-c4cnccn4)nnc3c3cccc6c3... 0.000

#44 Cc1cc[n]2->[Ru+2]345(<-[cH]6c7cccc8c9nnc(-c%10cncc[n]->3%10)nc9c3cccc(c3c87)[cH]... 0.000

#45 Cc1cc[n]2->[Ru+2]3(<-[cH]4ccc5ccc6cccc7c8nc(-c9cnccn9)nnc8c4c5c67)(<-[n]4ccc(C)c... 0.000

#46 Cc1cc[n]2->[Ru+2]3(<-[cH]4ccc5ccc6cccc7c8nnc(-c9cnccn9)nc8c4c5c67)(<-[n]4ccc(C)c... 0.000

#47 Cc1cc[n]2->[Ru+2]34(<-[n]5ccnc(-c6nc7c8cccc9ccc%10cccc(c%10c98)c7[n]->3n6)c5)(<-... 0.000

#48 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7ccc8cccc9c%10nc(-c%11cncc[n]->3%11)nnc%10c(c7c89)... 0.000

#49 Cc1cc[n]2->[Ru+2]34(<-[n]5ccnc(-c6nnc7c8cccc9ccc%10cccc(c%10c98)c7[n]->36)c5)(<-... 0.000

#50 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7c8nc(-c9cncc[n]->39)nnc8c3cccc8ccc(c7c83)[cH]->46... 0.000

#51 Cc1cc[n]2->[Ru+2]34(<-[n]5cc[n]->3c(-c3nnc6c7cccc8ccc9cccc(c6n3)c9c87)c5)(<-[n]3... 0.000

#52 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7c8nnc(-c9cncc[n]->39)nc8c3cccc8ccc(c7c83)[cH]->46... 0.000

#53 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc7c8c9c(cccc9[cH]->3[cH]->47)c3nnc(-c4cnccn4)nc3c8... 0.000

#54 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7ccc8cccc9c%10nnc(-c%11cncc[n]->3%11)nc%10c(c7c89)... 0.000

#55 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc7c8nc(-c9cnccn9)nnc8c8c[cH]->3[cH]->4c3ccc6c7c83)... 0.000

#56 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc7c8nnc(-c9cnccn9)nc8c8c[cH]->3[cH]->4c3ccc6c7c83)... 0.000

#57 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc7c8nnc(-c9cnccn9)nc8c8c9c(ccc6c79)c[cH]->3[cH]->4... 0.000

#58 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc7c8c9c(cccc9[cH]->3[cH]->47)c3nc(-c4cnccn4)nnc3c8... 0.000

#59 Cc1cc[n]2->[Ru+2]34(<-[n]5ccnc(-c6nc7c8cccc9ccc%10cccc(c7n[n]->36)c%10c98)c5)(<-... 0.000

#60 Cc1cc[n]2->[Ru+2]345(<-[cH]6c7cccc8c9nnc(-c%10c[n]->3ccn%10)nc9c3cccc(c3c87)[cH]... 0.000

#61 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7c[cH]->3[cH]->4c3c4nc(-c8cnccn8)nnc4c4cccc6c4c73)... 0.000

#62 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc7c8nc(-c9cnccn9)nnc8c8c9c(ccc6c79)c[cH]->3[cH]->4... 0.000

#63 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7c[cH]->3[cH]->4c3c4nnc(-c8cnccn8)nc4c4cccc6c4c73)... 0.000

#64 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7c8nc(-c9c[n]->3ccn9)nnc8c3cccc8ccc(c7c83)[cH]->46... 0.000

#65 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7ccc8cccc9c%10nc(-c%11c[n]->3ccn%11)nnc%10c(c7c89)... 0.000

#66 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7c8nnc(-c9c[n]->3ccn9)nc8c3cccc8ccc(c7c83)[cH]->46... 0.000

#67 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7cccc8c9nnc(-c%10cnccn%10)nc9c9c(c78)c6c[cH]->3[cH... 0.000

#68 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7ccc8cccc9c%10nnc(-c%11c[n]->3ccn%11)nc%10c(c7c89)... 0.000

#69 Cc1cc[n]2->[Ru+2]3(<-[n]4ccnc(-c5nnc6c7cccc8ccc9cccc(c6n5)c9c87)c4)(<-[n]4ccc(C)... 0.000

#70 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7cccc8c9nc(-c%10cnccn%10)nnc9c9c(c78)c6c[cH]->3[cH... 0.000

#71 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc7ccc8c9c(c[cH]->3[cH]->48)c3nnc(-c4cnccn4)nc3c6c7... 0.000

#72 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7c8nnc(-c9cnccn9)nc8c8cccc9c8c7c(c6)[cH]->3[cH]->4... 0.000

#73 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc7ccc8c[cH]->3[cH]->4c3c4nnc(-c9cnccn9)nc4c6c7c83)... 0.000

#74 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc7ccc8c9c(c[cH]->3[cH]->48)c3nc(-c4cnccn4)nnc3c6c7... 0.000

#75 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc7ccc8c[cH]->3[cH]->4c3c4nc(-c9cnccn9)nnc4c6c7c83)... 0.000

#76 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7c8nc(-c9cnccn9)nnc8c8cccc9c8c7c(c6)[cH]->3[cH]->4... 0.000

#77 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7ccc8c[cH]->3[cH]->4c3c4nnc(-c9cnccn9)nc4c(c6)c7c8... 0.000

#78 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7ccc8c9c(c[cH]->3[cH]->48)c3nc(-c4cnccn4)nnc3c(c6)... 0.000

#79 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7ccc8c9c(c[cH]->3[cH]->48)c3nnc(-c4cnccn4)nc3c(c6)... 0.000

#80 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc7ccc8c[cH]->3[cH]->4c3c4nc(-c9cnccn9)nnc4c(c6)c7c8... 0.000

#81 Cc1cc[n]2->[Ru+2]3(<-[cH]4cc5ccc6cccc7c8nc(-c9cnccn9)nnc8c(c4)c5c67)(<-[n]4ccc(C... 0.000

#82 Cc1cc[n]2->[Ru+2]3(<-[cH]4cc5ccc6cccc7c8nnc(-c9cnccn9)nc8c(c4)c5c67)(<-[n]4ccc(C... 0.000

Sequential multi-lig (v2) — 350 candidates

Pred: {"N": 10}