Compare #773 — BiometalDB

{"N": 4, "P": 1}

Ground Truth

0.333

Single-lig

0.417

Sequential

+0.083

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"P": 2}

#2 c1ccc([P]2(CCCC[P](->[Ru+2]<-2)(c2ccccc2)c2ccccc2)c2ccccc2)cc1 0.999

#3 Cc1c2CSCCNC(NC#N)=[N](C)->[Ru+2]<-[n]1c[nH]2 0.185

#4 CN=C(NC#N)NCC[S](Cc1[nH]cnc1C)->[Ru+2]1<-[P](CCCC[P]->1(c1ccccc1)c1ccccc1)(c1ccc... 0.001

#5 CN=C(NC#N)NCCSCc1[nH]c[n](->[Ru+2])c1C 0.000

#6 CN=C(NC#[N]->[Ru+2])NCCSCc1[nH]cnc1C 0.000

#7 c1ccc(P(CCCCP(c2ccccc2)c2cc[cH]3->[Ru+]4<-[cH]2[cH]->43)c2ccccc2)cc1 0.000

#8 Cc1ccc(-c2ncc(C)[cH]3->[Ru+2]<-[cH]23)nc1 0.000

#9 CN=C(NCCSCc1[nH]cnc1C)[NH](C#N)->[Ru+2]1<-[n]2cc(C)ccc2-c2ccc(C)c[n]->12 0.000

#10 c1ccc(P(CCCCP(c2ccccc2)c2c[cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)c2ccccc2)cc1 0.000

#11 CN=C(NC#N)[NH](CCSCc1[nH]cnc1C)->[Ru+2]1<-[n]2cc(C)ccc2-c2ccc(C)c[n]->12 0.000

#12 CN=C(NC#N)NCCSCc1[nH]c[n](->[Ru+2]<-[n]2cc(C)ccc2-c2ccc(C)cn2)c1C 0.000

#13 c1ccc(P(CCCCP(c2ccccc2)c2cc[cH]3->[Ru+2]<-[cH]3c2)c2ccccc2)cc1 0.000

#14 CN=C(NC#N)NCCSCc1[nH]c[n]2->[Ru+2]<-[c]12C 0.000

#15 CN=C(NC#N)[NH]1CCSCc2[nH]c[n](->[Ru+2]<-1)c2C 0.000

#16 CN=C(NC#N)[NH]1CC[S](Cc2[nH]cnc2C)->[Ru+2]<-1<-[n]1cc(C)ccc1-c1ccc(C)cn1 0.000

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

#18 [Ru+2]<-[cH]1ccccc1P(CCCCP(c1ccccc1)c1ccccc1)c1ccccc1 0.000

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

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

#21 c1ccc(P(CCCCP2c3cccc[cH]3->[Ru+2]3<-[cH]4cccc2[cH]->34)c2ccccc2)cc1 0.000

#22 C1=C[CH]2[CH]3C(=C1)P(CCCCP(c1ccccc1)c1ccccc1)C1=C[CH]4[CH](C=C1)[Ru+2]423 0.000

#23 c1ccc(P2CCCCP(c3ccccc3)c3ccc[cH]4->[Ru+2](<-[cH]5ccc2cc5)<-[cH]34)cc1 0.000

#24 c1ccc(P2CCCCP(c3ccccc3)c3cc[cH]4->[Ru+2](<-[cH]5ccc2cc5)<-[cH]4c3)cc1 0.000

#25 c1ccc(P(CCCCP2c3cc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)cc3)c2ccccc2)cc1 0.000

#26 Cc1ccc(-c2ncc(C)[cH]3->[Ru+2](<-[cH]4cccc(P(CCCCP(c5ccccc5)c5ccccc5)c5ccccc5)c4)... 0.000

#27 Cc1ccc(-c2c[cH](->[Ru+2]3<-[cH]4cccc(P(CCCCP(c5ccccc5)c5ccccc5)c5ccccc5)[cH]->34... 0.000

#28 Cc1ccc(-c2c[cH](->[Ru+2]3<-[cH]4ccc(P(CCCCP(c5ccccc5)c5ccccc5)c5ccccc5)c[cH]->34... 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 10, "P": 2}