Compare #6133 — BiometalDB

{"N": 3, "O": 3}

Ground Truth

0.000

Single-lig

0.167

Sequential

+0.167

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 0.210

#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]->[Ru+2])NCCSCc1[nH]cnc1C 0.000

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

#7 Cc1nc[nH]c1CSCCNC(NC#N)=[N](C)->[Ru+2]<-[n]1ccccc1-c1ccccn1 0.000

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

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

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

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

#12 [Ru+2]<-[cH]1cccnc1-c1ccccn1 0.000

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

#14 CN=C(NC#N)NCCSCc1[nH]c[n](->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]->23)c1C 0.000

#15 c1ccc(P(CCCCP(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]23)<-[n]2ccccc2-c2ccccn2)c2ccccc... 0.000

#16 [Ru+2]<-[cH]1ccnc(-c2ccccn2)c1 0.000

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

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

#19 c1c[cH]2->[Ru+2]3<-[cH]4ccc(-c(n1)[cH]->32)nc4 0.000

#20 c1c[cH]2->[Ru+2]3<-[cH]4ccnc(-c(c2)n1)[cH]->34 0.000

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

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

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

#24 c1ccc(P(CCCCP(c2ccccc2)c2cccc[cH]2->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)c2cccc... 0.000

#25 c1ccc(P(CCCCP(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]23)c2cccc... 0.000

#26 c1ccc(P(CCCCP(c2ccccc2)c2ccc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)c2)c2cc... 0.000

#27 c1ccc(P(CCCCP(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4ccc(-c5ccccn5)nc4)<-[cH]23)c2cc... 0.000

#28 c1ccc(P(CCCCP(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]3c2)c2cccc... 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 1}