Compare #560 — BiometalDB

{"N": 6}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 3}

#2 c1ccc(-c2n[n]3->[Ru+2]4<-[n]5ccccc5-c3n[n]->42)cc1 0.091

#3 c1ccc(-c2nnc3-c4cccc[n]4->[Ru+2](<-[n]3n2)<-[n]2c(-c3ccc4ccccc4n3)ccc3ccccc32)cc... 0.041

#4 C1=NC(c2nnc(-c3ccccc3)nn2)=C[CH]2[Ru+2][CH]12 0.000

#5 c1cc[n]2->[Ru+2]3<-[cH]4ccc(-c5nnc(-c2c1)nn5)c[cH]->34 0.000

#6 c1ccc(-c2nnc(-c3ncc[cH]4->[Ru+2](<-[cH]34)<-[n]3c(-c4ccc5ccccc5n4)ccc4ccccc43)nn... 0.000

#7 c1ccc(-c2nnc(-c3cccc[n]3->[Ru+2](<-[n]3c(-c4ccc5ccccc5n4)ccc4ccccc43)<-[n]3c(-c4... 0.000

#8 C1=C[CH]2[CH]3c4nc(ccc41)-c1ccc4c(n1)C=C[CH]1[CH]4[Ru+2]123 0.000

#9 c1cc2ccc3-c4ccc5cc[cH]6->[Ru+2](<-[cH](c1)c2n3)<-[cH]6c5n4 0.000

#10 c1cc2nc3-c4ccc5cc[cH]6->[Ru+2](<-[cH](c1)c2cc3)<-[cH]6c5n4 0.000

#11 c1c[cH]2->[Ru+2]3<-[cH]4ccc(-c5nnc(-c1c[cH]->32)nn5)nc4 0.000

#12 c1ccc2c(c1)nc1-c3ccc4cc[cH]5->[Ru+2](<-[cH]2c1)<-[cH]5c4n3 0.000

#13 c1ccc2c(c1)nc1-c3ccc4c(ccc[cH]4->[Ru+2]4<-[cH]1[cH]->42)n3 0.000

#14 c1cc2cc[cH]3->[Ru+2]4<-[cH]5ccc6ccc(-c1nc2c3)nc6[cH]->45 0.000

#15 c1cc2c[cH]3->[Ru+2]4<-[cH]5ccc6nc(-c1nc2cc3)ccc6[cH]->45 0.000

#16 c1ccc2nc(-c3c[cH]4->[Ru+2]5<-[cH]6ccc4c(n3)[cH]->56)ccc2c1 0.000

#17 c1ccc2c(c1)nc1-c3ccc4c(cc[cH]5->[Ru+2](<-[cH]2c1)<-[cH]45)n3 0.000

#18 c1ccc2c(c1)nc1-c3ccc4cc[cH](->[Ru+2]5<-[cH]1[cH]->52)cc4n3 0.000

#19 [Ru+2]<-[cH]1ccc2nc(-c3ccc4ccccc4n3)ccc2c1 0.000

#20 c1ccc2nc(-c3ccc4c(ccc[cH]4->[Ru+2]4<-[cH]5ccc6nc(-c7ccc8ccccc8n7)ccc6[cH]->45)n3... 0.000

#21 c1ccc2nc(-c3c[cH](->[Ru+2]4<-[cH]5ccc6ccc(-c7ccc8ccccc8n7)nc6[cH]->45)c4ccccc4n3... 0.000

#22 c1cc2-c3nnc(-c4c[cH](->[Ru+2]5<-[cH](c1)[cH]->52)ccn4)nn3 0.000

#23 c1ccc2nc(-c3ccc4c[cH](->[Ru+2]5<-[cH]6ccc7nc(-c8ccc9ccccc9n8)ccc7[cH]->56)ccc4n3... 0.000

#24 c1ccc2nc(-c3nc4c5cc[cH]6->[Ru+2](<-[cH]3c5)<-[cH]46)ccc2c1 0.000

#25 c1ccc(-c2nnc(-c3c[cH]4->[Ru+2](<-[cH]5ccc6ccc(-c7ccc8ccccc8n7)nc6c5)<-[cH]4cn3)n... 0.000

#26 c1ccc(-c2nnc(-c3ncc[cH]4->[Ru+2](<-[cH]5cc(-c6ccc7ccccc7n6)nc6ccccc65)<-[cH]34)n... 0.000

#27 c1ccc2nc(-c3c[cH](->[Ru+2]4<-[cH]5c(-c6ccc7ccccc7n6)nc6ccccc6[cH]->45)c4ccccc4n3... 0.000

#28 c1ccc(-c2nnc(-c3ccc[cH]4->[Ru+2](<-[cH]5cc(-c6ccc7ccccc7n6)nc6ccccc65)<-[cH]34)n... 0.000

#29 c1ccc(-c2nnc(-c3cc[cH]4->[Ru+2](<-[cH]5cc6ccccc6nc5-c5ccc6ccccc6n5)<-[cH]4c3)nn2... 0.000

#30 c1ccc(-c2nnc(-c3ncc[cH]4->[Ru+2](<-[cH]5cc6ccccc6nc5-c5ccc6ccccc6n5)<-[cH]34)nn2... 0.000

#31 c1ccc2nc(-c3ccc4c[cH]5->[Ru+2](<-[cH]6cc7ccccc7nc6-c6ccc7ccccc7n6)<-[cH]5cc4n3)c... 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"N": 10}