Compare #665 — BiometalDB

{"N": 8}

Ground Truth

0.333

Single-lig

0.667

Sequential

+0.333

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 2}

#2 c1cc2ccc3ccc[n]4->[Ru+2]<-[n](c1)c2c34 0.992

#3 FC(F)(F)c1ccc(-n2cc(-c3sc4ccccc4[n]3->[Ru+2]34(<-[n]5cccc6ccc7ccc[n]->3c7c65)<-[... 0.056

#4 FC(F)(F)c1ccc(-n2cc(-c3sc4ccccc4[n]3->[Ru+2]3<-[n]4cccc5ccc6ccc[n]->3c6c54)nn2)c... 0.014

#5 FC(F)(F)c1ccc(-n2cc(-c3nc4ccccc4s3)[n](->[Ru+2]<-[n]3cccc4ccc5cccnc5c43)n2)cc1 0.000

#6 c1cc2ccc3c4nc[cH]5->[Ru+2](<-[cH]35)<-[n](c1)c24 0.000

#7 FC(F)(F)c1ccc(-n2cc(-c3nc4ccccc4[s]3->[Ru+2])nn2)cc1 0.000

#8 FC(F)(F)c1ccc(-n2cc(-c3nc4ccccc4s3)nn2)[cH]2->[Ru+2]<-[cH]12 0.000

#9 FC(F)(F)c1ccc(-n2cc(-c3nc4c(s3)[cH]3->[Ru+2]56<-[cH]4[cH]->5[cH]->63)nn2)cc1 0.000

#10 FC(F)(F)c1ccc2-n3cc(-c4sc5ccccc5[n]4->[Ru+2]4<-[cH]2[cH]->41)nn3 0.000

#11 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)c12 0.000

#12 FC(F)(F)c1ccc(-n2cc(-c3nc4c[cH]5->[Ru+2]<-[cH]5cc4s3)nn2)cc1 0.000

#13 FC(F)(F)c1ccc(-n2cc(-c3nc4c(s3)[CH]3[CH]5[CH]6[CH]4[Ru+2]365)nn2)cc1 0.000

#14 FC(F)(F)c1ccc(-n2cc(-c3nc4c(cc[cH]5->[Ru+2](<-[cH]45)<-[n]4cccc5ccc6cccnc6c54)s3... 0.000

#15 FC(F)(F)c1ccc(-n2cc(-c3nc4c[cH]5->[Ru+2](<-[cH]5cc4s3)<-[n]3cccc4ccc5cccnc5c43)n... 0.000

#16 c1cc2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1c5)<-[cH]24 0.000

#17 FC(F)(F)c1ccc(-n2cc(-c3nc4ccccc4s3)nn2)c[cH]1->[Ru+2]1<-[cH]2c3cccnc3c3ncccc3[cH... 0.000

#18 FC(F)(F)c1ccc2-n3cc(-c4nc5c[cH]6->[Ru+2](<-[cH]1c2)<-[cH]6cc5s4)nn3 0.000

#19 FC(F)(F)c1ccc2-n3cc(-c4nc5cc[cH]6->[Ru+2](<-[cH]2c1)<-[cH]6c5s4)nn3 0.000

#20 FC(F)(F)c1ccc(-n2cc(-c3nc4c(ccc[cH]4->[Ru+2]4<-[cH]5c6cccnc6c6ncccc6[cH]->45)s3)... 0.000

#21 c1cnc2c(c1)ccc1c2ncc[cH]1->[Ru+2]1<-[cH]2c3cccnc3c3ncccc3[cH]->12 0.000

#22 FC(F)(F)c1ccc2-n3cc(-c4nc5c[cH]6->[Ru+2](<-[cH]2c1)<-[cH]6cc5s4)nn3 0.000

#23 FC(F)(F)c1ccc(-n2cc(-c3nc4ccccc4s3)nn2)c[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4ccc3[cH... 0.000

#24 [Ru+2]<-[cH]1ccnc2c3ncccc3ccc21 0.000

#25 FC(F)(F)c1ccc(-n2cc(-c3nc4c(cc[cH]5->[Ru+2](<-[cH]6cc7cccnc7c7ncccc76)<-[cH]45)s... 0.000

#26 FC(F)(F)c1ccc(-n2cc(-c3nc4ccccc4s3)nn2)[cH]2->[Ru+2](<-[cH]3cc4cccnc4c4ncccc43)<... 0.000

#27 FC(F)(F)c1ccc(-n2cc(-c3nc4ccc[cH](->[Ru+2]5<-[cH]6cnc7c8ncccc8ccc7[cH]->56)c4s3)... 0.000

#28 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)cnc12 0.000

#29 FC(F)(F)c1ccc(-n2cc(-c3nc4cc[cH]5->[Ru+2](<-[cH]6ccnc7c8ncccc8ccc76)<-[cH]5c4s3)... 0.000

#30 FC(F)(F)c1ccc(-n2cc(-c3nc4ccccc4s3)nn2)[cH]2->[Ru+2](<-[cH]3cnc4c(ccc5cccnc54)c3... 0.000

#31 FC(F)(F)c1ccc(-n2cc(-c3nc4c[cH]5->[Ru+2](<-[cH]6ccnc7c8ncccc8ccc76)<-[cH]5cc4s3)... 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"N": 12}