Compare #842 — BiometalDB

{"N": 6}

Ground Truth

0.000

Single-lig

0.400

Sequential

+0.400

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 3}

#2 COc1cc2c(cc1OCCNC(=O)CCC(=O)Nc1cc3cccnc3c3ncccc13)c(Nc1ccc(F)c(Cl)c1)nc[n]2->[Ru... 0.373

#3 COc1cc2c(cc1OCCNC(=O)CCC(=O)Nc1cc3cccnc3c3ncccc13)c(Nc1ccc(F)c(Cl)c1)nc[n]2->[Ru... 0.053

#4 COc1cc2c3cc1OCCNC(=O)CCC(=O)Nc1cc4cccnc4c4c1ccc[n]4->[Ru+2]1(<-[n]4ccccc4-c4cccc... 0.036

#5 COc1cc2c3cc1OCCNC(=O)CCC(=O)Nc1cc4ccc[n](->[Ru+2]<-[n]2cnc3Nc2ccc(F)c(Cl)c2)c4c2... 0.019

#6 COc1cc2c(cc1OCCNC(=O)CCC(=O)Nc1cc3cccnc3c3ncccc13)c(Nc1ccc(F)c(Cl)c1)nc[n]2->[Ru... 0.005

#7 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(=O)CCC1Nc2cc3cccnc3c3c2ccc[n]3->[Ru+2]<-... 0.000

#8 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(=O)CCC(=O)Nc1cc2cccnc2c2c1[CH]1[Ru+2][CH... 0.000

#9 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(=O)CCC(=O)Nc1cc2cccnc2c2c1ccc[n]2->[Ru+2... 0.000

#10 COc1cc2c(cc1OCCNC(=O)CCC(=O)Nc1cc3cccnc3c3ncccc13)c1Nc3cc(Cl)c(F)[cH]4->[Ru+2](<... 0.000

#11 COc1cc2c3cc1OCCNC(=O)CCC(=O)Nc1cc4ccc[n](->[Ru+2](<-[n]5ccccc5-c5ccccn5)<-[n]2cn... 0.000

#12 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(=O)CCC(=O)Nc1cc2cccnc2c2nc[cH]3->[Ru+2]<... 0.000

#13 c1ccc(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)nc1 0.000

#14 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(=O)CCC(=O)Nc1cc2cccnc2c2c1ccc[n]2->[Ru+2... 0.000

#15 COc1cc2ncnc(Nc3cc(Cl)c(F)[cH]4->[Ru+2](<-[cH]34)<-[n]3ccccc3-c3ccccn3)c2cc1OCCNC... 0.000

#16 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(=O)CCC(=O)Nc1cc2c(nc[cH]3->[Ru+2](<-[cH]... 0.000

#17 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c(NC(=O)CCC(=O)N... 0.000

#18 COc1c2OCCNC(=O)CCC(=O)Nc3cc4c(nc[cH]5->[Ru+2](<-[cH]1c1ncnc(Nc6ccc(F)c(Cl)c6)c1c... 0.000

#19 COc1c2OCCNC(=O)CCC(=O)Nc3cc4cccnc4c4nc[cH]5->[Ru+2](<-[cH]1c1ncnc(Nc6ccc(F)c(Cl)... 0.000

#20 COc1cc2ncnc3Nc4cc(Cl)c(F)[cH]5->[Ru+2](<-[cH]6cnc7c(cc(NC(=O)CCC(=O)NCCOc1cc32)c... 0.000

#21 COc1cc2ncnc3Nc4cc(Cl)c(F)[cH]5->[Ru+2](<-[cH]6cnc7c(c6)c(NC(=O)CCC(=O)NCCOc1cc32... 0.000

#22 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(=O)CCC(=O)Nc1cc2c3nc[cH]4->[Ru+2](<-[cH]... 0.000

#23 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2[cH](->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]->23)c1OC... 0.000

#24 c1cnc2-c3c[cH]4->[Ru+2](<-[cH]2c1)<-[cH]4cn3 0.000

#25 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(=O)CCC(=O)Nc1cc2c(ncc[cH]2->[Ru+2])c2ncc... 0.000

#26 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(=O)CCC(=O)Nc1cc2c(nc[cH]3->[Ru+2](<-[cH]... 0.000

#27 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(=O)CCC(=O)Nc1cc2cccnc2c2ncc[cH](->[Ru+2]... 0.000

#28 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(=O)CCC(=O)Nc1cc2c(ncc[cH]2->[Ru+2]2<-[cH... 0.000

#29 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(=O)CCC(=O)Nc1cc2cccnc2c2nc[cH](->[Ru+2]3... 0.000

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

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 15}