Compare #736 — BiometalDB

{"S": 1, "N": 3, "P": 2}

Ground Truth

0.000

Single-lig

0.417

Sequential

+0.417

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 2}

#2 c1cc[n]2->[Ru+2]<-[n]3ccccc3-c2c1 0.997

#3 C1C[N]2->[Ru+][S]C=2S1 0.927

#4 c1ccc([P]2(CC[P](c3ccccc3)(c3ccccc3)->[Ru+]<-2[S]C2=NCCS2)c2ccccc2)cc1 0.676

#5 c1ccc(P(CC[P](c2ccccc2)(c2ccccc2)->[Ru+2]2<-[n]3ccccc3-c3cccc[n]->23)c2ccccc2)cc... 0.193

#6 [Ru+2]<-[n]1ccccc1-c1ccccn1 0.003

#7 [Ru+2]<-[SH-]C1=NCCS1 0.000

#8 c1ccc(P(CC[P](->[Ru+2]<-[n]2ccccc2-c2ccccn2)(c2ccccc2)c2ccccc2)c2ccccc2)cc1 0.000

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

#10 [S-]C1=[N](->[Ru+2])CCS1 0.000

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

#12 c1cc[n]2->[Ru+2]3<-[cH]4cnc(-c2c1)c[cH]->34 0.000

#13 [S-]C1=[N](->[Ru+2]<-[n]2ccccc2-c2ccccn2)CCS1 0.000

#14 C1=C[CH]2[Ru+2][CH]2C=C1P(CCP(c1ccccc1)c1ccccc1)c1ccccc1 0.000

#15 [Ru+2]<-[cH]1ccc(-c2ccccn2)nc1 0.000

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

#17 [S-]C1=NCC[S]1->[Ru+2]<-[P](CCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 0.000

#18 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c1nc2)c[cH]->34 0.000

#19 c1cnc2-c3ncc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

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

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

#22 c1ccc(P(CCP2c3ccc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)c3)c2ccccc2)cc1 0.000

#23 c1ccc(P2CCP(c3ccccc3)c3ccc[cH]4->[Ru+2](<-[cH]5cccc2c5)<-[cH]34)cc1 0.000

#24 c1ccc(P(CCP2c3ccc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)c3)c2ccccc2)cc1 0.000

#25 c1ccc(P2CCP(c3ccccc3)c3cc[cH]4->[Ru+2](<-[cH]5cccc2c5)<-[cH]4c3)cc1 0.000

#26 C1=C[CH]2[CH]3C(=C1)P(c1ccccc1)CCP(c1ccccc1)C1=CC=C[CH]4[CH]1[Ru+2]243 0.000

#27 c1ccc(P(CCP(c2ccccc2)c2cccc[cH]2->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]->23)c2ccccc2... 0.000

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

#29 c1ccc(P(CCP(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)cc2)c2cccc... 0.000

#30 c1ccc(P(CCP(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4ccc(-c5ccccn5)nc4)<-[cH]3c2)c2cccc... 0.000

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

Sequential multi-lig (v2) — 270 candidates

Pred: {"N": 7, "S": 3, "P": 1}