Compare #66 — BiometalDB

{"N": 6}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 273 candidates

Pred: {"N": 1}

#2 CC#[N]->[Ru+2] 0.577

#2 Cc1c(C)c(C)c(C[n+]2ccn3-c4cccc[n]4->[Ru+2]<-[c-]32)c(C)c1C 0.650

#2 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2]3(<-[c-]4n(-c5cccc[n]->35)cc[n+]4Cc3c(C)c(C)c(C)c(C... 0.270

#3 Cc1c(C)c(C)c(Cn2cc[n+]3-c4cccc[n]4->[Ru+2]<-[c-]23)c(C)c1C 0.197

#3 Cc1c(C)c(C)c(Cn2cc[n+]3-c4cccc[n]4->[Ru+2]<-[c-]23)c(C)c1C 0.200

#3 Cc1ccc2-c3ncc(C)[cH]4->[Ru+2]5(<-[c-]6n(-c7cccc[n]->57)cc[n+]6Cc5c(C)c(C)c(C)c(C... 0.000

#4 Cc1ccc2-c3ccc(C)c[n]3->[Ru+2](<-[c-]3n(Cc4c(C)c(C)c(C)c(C)c4C)cc[n+]3-c3ccccn3)<... 0.110

#4 Cc1c(C)c(C)c(Cn2cc[n+](-c3ccccn3)[c-]2->[Ru+2])c(C)c1C 0.020

#4 Cc1ccc(-c2ccc(C)c[n]2->[Ru+2]2<-[c-]3n(-c4cccc[n]->24)cc[n+]3Cc2c(C)c(C)c(C)c(C)... 0.000

#5 Cc1c(C)c(C)c(Cn2cc[n+](-c3ccccn3)[c-]2->[Ru+2])c(C)c1C 0.014

#5 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3cccc[n]3->[Ru+2])cc2)c(C)c1C 0.000

#5 Cc1ccc(-c2ncc(C)[cH]3->[Ru+2]4(<-[c-]5n(-c6cccc[n]->46)cc[n+]5Cc4c(C)c(C)c(C)c(C... 0.000

#6 CC#[N]->[Ru+2]<-[N]#CC 0.011

#6 Cc1c(C)[c]2(C)->[Ru+]3<-[c](C)(c1C[n+]1[c-]n(-c4ccccn4)cc1)[c]->32C 0.000

#6 Cc1cnc2-c3ncc(C)[cH]4->[Ru+2]5(<-[c-]6n(-c7cccc[n]->57)cc[n+]6Cc5c(C)c(C)c(C)c(C... 0.000

#7 Cc1ccc(-c2ccc(C)c[n]2->[Ru+2]2<-[c-]3n(Cc4c(C)c(C)c(C)c(C)c4C)cc[n+]3-c3cccc[n]-... 0.004

#7 Cc1c(C[n+]2[c-]n(-c3ccccn3)cc2)c(C)[c]2(C)->[Ru+]3<-[c]1(C)[c]->32C 0.000

#7 Cc1c(C)c(C)c(C[n+]2ccn3-c4cccc[n]4->[Ru+2]45(<-[c-]32)<-[cH]2cc(-c3ncc(C)[cH]->4... 0.000

#8 Cc1ccc(-c2ccc(C)c[n]2->[Ru+2])nc1 0.001

#8 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3ncc[cH]4->[Ru+2]<-[cH]34)cc2)c(C)c1C 0.000

#8 Cc1ccc(-c2c[cH](->[Ru+2]3<-[c-]4n(-c5cccc[n]->35)cc[n+]4Cc3c(C)c(C)c(C)c(C)c3C)c... 0.000

#9 Cc1ccc(-c2ccc(C)c[n]2->[Ru+2]<-[c-]2n(Cc3c(C)c(C)c(C)c(C)c3C)cc[n+]2-c2ccccn2)nc... 0.000

#9 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3nc[cH]4->[Ru+]5<-[cH]3[cH]->54)cc2)c(C)c1C 0.000

#9 Cc1ccc(-c2ncc(C)c[cH]2->[Ru+2]2<-[c-]3n(-c4cccc[n]->24)cc[n+]3Cc2c(C)c(C)c(C)c(C... 0.000

#10 Cc1ccc(-c2ncc(C)c[cH]2->[Ru+2])nc1 0.000

#10 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3c[cH]4->[Ru+2]<-[cH]4cn3)cc2)c(C)c1C 0.000

#11 Cc1cnc2-c3ncc(C)[cH]4->[Ru+2](<-[cH]1c2)<-[cH]34 0.000

#11 Cc1c(C)c(C)c(C[n+]2[c-]n(C3=C[CH]4[Ru+2][CH]4C=N3)cc2)c(C)c1C 0.000

#12 Cc1cnc2-c3ncc(C)[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

#12 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3cc[cH](->[Ru+2])cn3)cc2)c(C)c1C 0.000

#13 Cc1ccc(-c2c[cH](->[Ru+2])c(C)cn2)nc1 0.000

#13 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3nccc[cH]3->[Ru+2])cc2)c(C)c1C 0.000

#14 Cc1c(C)[c]2(C)->[Ru+]3<-[c](C)(c1C[n+]1[c-]n(-c4ccccn4)cc1)[c]->32C 0.000

#14 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3c[cH](->[Ru+2])ccn3)cc2)c(C)c1C 0.000

#15 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3nc[cH]4->[Ru+]5<-[cH]3[cH]->54)cc2)c(C)c1C 0.000

#16 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3c[cH]4->[Ru+2]<-[cH]4cn3)cc2)c(C)c1C 0.000

#17 Cc1ccc(-c2ccc(C)c[n]2->[Ru+2]<-[n]2ccccc2-n2[c-][n+](Cc3c(C)c(C)c(C)c(C)c3C)cc2)... 0.000

#18 Cc1c(C)c(C)c(C[n+]2[c-]n(C3=C[CH]4[Ru+2][CH]4C=N3)cc2)c(C)c1C 0.000

#19 Cc1ccc(-c2ncc(C)[cH]3->[Ru+2](<-[cH]23)<-[n]2ccccc2-n2[c-][n+](Cc3c(C)c(C)c(C)c(... 0.000

#20 Cc1ccc(-c2ccc(C)c[n]2->[Ru+2]2<-[cH]3ccnc(-n4[c-][n+](Cc5c(C)c(C)c(C)c(C)c5C)cc4... 0.000

#21 Cc1ccc(-c2ccc(C)c[n]2->[Ru+2]2<-[cH]3cnc(-n4[c-][n+](Cc5c(C)c(C)c(C)c(C)c5C)cc4)... 0.000

#22 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3cc[cH](->[Ru+2])cn3)cc2)c(C)c1C 0.000

#23 Cc1ccc(-c2c[cH](->[Ru+2]3<-[cH]4ccnc(-n5[c-][n+](Cc6c(C)c(C)c(C)c(C)c6C)cc5)[cH]... 0.000

#24 Cc1ccc(-c2ncc(C)[cH]3->[Ru+2](<-[cH]4cccnc4-n4[c-][n+](Cc5c(C)c(C)c(C)c(C)c5C)cc... 0.000

#25 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3c[cH](->[Ru+2])ccn3)cc2)c(C)c1C 0.000

#26 Cc1ccc(-c2ncc(C)c[cH]2->[Ru+2]2<-[cH]3ccnc(-n4[c-][n+](Cc5c(C)c(C)c(C)c(C)c5C)cc... 0.000

#27 Cc1ccc(-c2c[cH](->[Ru+2]3<-[cH]4cnc(-n5[c-][n+](Cc6c(C)c(C)c(C)c(C)c6C)cc5)c[cH]... 0.000

#28 Cc1ccc(-c2ncc(C)[cH]3->[Ru+2](<-[cH]4ccnc(-n5[c-][n+](Cc6c(C)c(C)c(C)c(C)c6C)cc5... 0.000

#29 Cc1ccc(-c2ncc(C)c[cH]2->[Ru+2]2<-[cH]3cnc(-n4[c-][n+](Cc5c(C)c(C)c(C)c(C)c5C)cc4... 0.000

Sequential multi-lig (v2) — 273 candidates

Pred: {"N": 11}