Compare #385 — BiometalDB

{"N": 8}

Ground Truth

0.250

Single-lig

0.667

Sequential

+0.417

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 4}

#2 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31 0.274

#3 C(#Cc1cccs1)c1ccc(-c2[nH]c3c4ccc[n]5->[Ru+2]6<-[n]7cccc(c7c45)c3[n]->62)cc1 0.215

#4 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)<-[n]1cccc2c5[nH]c(-c6ccc(C#Cc7cccs7)cc... 0.174

#5 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]1... 0.039

#6 [Ru+2]<-[n]1cccc2c3[nH]c(-c4ccc(C#Cc5cccs5)cc4)nc3c3cccnc3c21 0.005

#7 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[n]3ccc(C)cc3-c3cc(C)cc[n]->23)c1 0.003

#8 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2(<-[n]3ccc(C)cc3-c3cc(C)cc[n]->23)<-[n]2c(-c3ccc(... 0.002

#9 [Ru+2]<-[n]1cccc2c3nc(-c4ccc(C#Cc5cccs5)cc4)[nH]c3c3cccnc3c21 0.001

#10 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2(<-[n]3ccc(C)cc3-c3cc(C)cc[n]->23)<-[n]2cccc3c4nc... 0.000

#11 C(#Cc1cccs1)c1ccc(-c2[nH]c3c4c5nc[cH]6->[Ru+2](<-[cH]46)<-[n]2c3c2cccnc25)cc1 0.000

#12 C1#Cc2sc[cH]3->[Ru+2](<-[cH]23)<-[n]2cccc3c4[nH]c(-c5ccc1cc5)nc4c1cccnc1c32 0.000

#13 C(#Cc1ccc2-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]5<-[cH]1[cH]->52)c4[nH]3)c1cccs1 0.000

#14 C1#Cc2sc[cH]3->[Ru+2](<-[cH]23)<-[n]2cccc3c4nc(-c5ccc1cc5)[nH]c4c1cccnc1c32 0.000

#15 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc(-c6ccc(C#Cc7cccs7)cc6)[nH... 0.000

#16 C(#Cc1ccc2-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]1c2)<-[cH]6c5c4[nH]3)c1cccs1 0.000

#17 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2](<-[n]2ccc(C)cc2-c2cc(C)ccn2)<-[n]2cccc3c4nc(-c5cc... 0.000

#18 C1#Cc2scc[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc(-c6ccc1cc6)[nH]c5c4[cH]->23 0.000

#19 C(#Cc1cccs1)c1ccc(-c2nc3c([nH]2)c2c4nc[cH]5->[Ru+2](<-[cH]6ccnc4c36)<-[cH]25)cc1 0.000

#20 C(#Cc1ccc2-c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]1c2)<-[cH]5c34)c1cccs1 0.000

#21 C1#Cc2sc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6c6[nH]c(-c7ccc1cc7)nc6c54)<-[cH]23 0.000

#22 C(#Cc1cccs1)c1ccc(-c2nc3c([nH]2)c2c[cH]4->[Ru+2]5<-[cH]6cnc(c2nc4)c3[cH]->56)cc1 0.000

#23 C1#Cc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)[cH]3->[Ru+2](<-[cH]4ccsc41)<-[cH]23 0.000

#24 C(#Cc1ccc2-c3nc4c5cccnc5c5nc[cH](->[Ru+2]6<-[cH]1[cH]->62)cc5c4[nH]3)c1cccs1 0.000

#25 C1#Cc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)[cH]3->[Ru+2](<-[cH]4csc1c4)<-[cH]23 0.000

#26 [Ru+2]<-[cH]1ccnc2c3ncccc3c3[nH]c(-c4ccc(C#Cc5cccs5)cc4)nc3c21 0.000

#27 Cc1ccnc(-c2cc(C)[cH](->[Ru+2]3<-[cH]4csc(C#Cc5ccc(-c6nc7c8cccnc8c8ncccc8c7[nH]6)... 0.000

#28 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]2<-[cH]3csc(C#Cc4ccc(-c5nc6c7cccnc7c7ncccc7c6[nH]... 0.000

#29 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5[nH]c(-c6ccc(C#Cc7cccs7)cc6... 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 12}