Compare #365 — BiometalDB

{"N": 7}

Ground Truth

0.286

Single-lig

0.583

Sequential

+0.298

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 2}

#2 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]<-[n]3cccc4ccc5cccnc5c43)c12 0.001

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

#4 [c-]1cccc2c1c1c3ccc[n]1->[Ru+2]1(<-[n]4ccnc2c34)<-[n]2cccc3ccc4ccc[n]->1c4c32 0.000

#5 [c-]1cccc2c1c1ncccc1c1c2[n]2->[Ru+2]3(<-[n]4cccc5ccc6ccc[n]->3c6c54)<-[n]1cc2 0.000

#6 [c-]1cccc2c1c1c3ccc[n]1->[Ru+2]1(<-[n]4ccnc3c24)<-[n]2cccc3ccc4ccc[n]->1c4c32 0.000

#7 [c-]1cccc2c1c1c3ccc[n]1->[Ru+2]1<-[n]4cc[n]->1c3c24 0.000

#8 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](cc3[cH]->54)c2c1 0.000

#9 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](c2c1)[cH]->5c3c4 0.000

#10 [Ru+2]<-[cH]1cnc2c(ccc3cccnc32)c1 0.000

#11 [c-]1c2c3ncccc3c3nccnc3c2[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#12 [c-]1cccc2c3c(c4cccnc4c12)[N]1[CH]2[CH]4[N]3[Ru+2]421 0.000

#13 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)cnc12 0.000

#14 [c-]1cccc2c1c1c3ccc[n]1->[Ru+2](<-[n]1cccc4ccc5cccnc5c41)(<-[n]1cccc4ccc5cccnc5c... 0.000

#15 [c-]1cccc2c1c1c3ccc[n]1->[Ru+2](<-[n]1cccc4ccc5cccnc5c41)<-[n]1ccnc2c31 0.000

#16 [c-]1c[cH]2->[Ru+2]3<-[cH]2c2c1c1ncccc1c1c2ncc[n]->31 0.000

#17 [c-]1cccc2c1c1nc[cH]3->[Ru+2](<-[cH]3c1c1nccnc21)<-[n]1cccc2ccc3cccnc3c21 0.000

#18 [c-]1c2c3cc[cH]1->[Ru+2]1<-[cH]4cnc2c(c2nccnc32)[cH]->14 0.000

#19 [c-]1cccc2c1c1ncccc1c1c2ncc[n]1->[Ru+2]1<-[cH]2cnc3c4ncccc4ccc3[cH]->12 0.000

#20 [Ru+2]<-[cH]1cnc2c3[c-]cccc3c3nccnc3c2c1 0.000

#21 [Ru+2]<-[cH]1cc[c-]c2c3ncccc3c3nccnc3c21 0.000

#22 [c-]1c2c(cc[cH]1->[Ru+2]1<-[cH]3cnc4c5ncccc5ccc4[cH]->13)c1nccnc1c1cccnc21 0.000

#23 [c-]1c2c3c[cH]4->[Ru+2](<-[cH]5cnc2c(c5)c2nccnc32)<-[cH]14 0.000

#24 [c-]1c[cH]2->[Ru+2](<-[cH]2c2c1c1ncccc1c1nccnc12)<-[n]1cccc2ccc3cccnc3c21 0.000

#25 [c-]1c2c(c[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6ccc54)<-[cH]13)c1nccnc1c1cccnc21 0.000

#26 [c-]1c[cH]2->[Ru+2]3<-[cH]4cnc5c1c(c2)c1nccnc1c5[cH]->34 0.000

#27 [c-]1cccc2c1c1ncc[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)c1c1nccnc21 0.000

#28 [c-]1cc[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5ccc4[cH]->23)c2c1c1ncccc1c1nccnc12 0.000

#29 [c-]1cccc2c1c1nc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6ccc54)<-[cH]3c1c1nccnc21 0.000

#30 [c-]1c[cH]2->[Ru+2](<-[cH]3cnc4c(ccc5cccnc54)c3)<-[cH]2c2c1c1ncccc1c1nccnc12 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 12}