Compare #549 — BiometalDB

{"N": 6}

Ground Truth

0.750

Single-lig

0.000

Sequential

-0.750

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 4}

#2 C(=C\c1nc2c3cccnc3c3c(ccc[n]3->[Ru+2]3(<-[n]4cccc5c4c4ncccc4c4[nH]c(/C=C/c6ccccc... 0.016

#3 C(=C\c1[nH]c2c3ccc[n]4->[Ru+2]<-[n]1c2c1cccnc1c34)/c1ccccc1 0.013

#4 C(=C\c1nc2c3ccc[n]4->[Ru+2]5(<-[n]6cccc7c6c6ncccc6c6[nH]c(/C=C/c8ccccc8)[n]->5c7... 0.009

#5 C(=C\c1nc2c3ccc[n]4->[Ru+2]5(<-[n]6cccc7c6c6ncccc6c6[nH]c(/C=C/c8ccccc8)[n]->5c7... 0.008

#6 C(=C\c1nc2c3ccc[n]4->[Ru+2]5(<-[n]6cccc7c8nc(/C=C/c9ccccc9)[nH]c8c8ccc[n]->5c8c7... 0.005

#7 C(=C\c1nc2c3cccnc3c3c(ccc[n]3->[Ru+2]3<-[n]4cccc5c6nc(/C=C/c7ccccc7)[nH]c6c6ccc[... 0.003

#8 C(=C\c1nc2c3ccc[n](->[Ru+2]4<-[n]5cccc6c7nc(/C=C/c8ccccc8)[nH]c7c7ccc[n]->4c7c65... 0.001

#9 C(=C\c1nc2c3cccnc3c3c(ccc[n]3->[Ru+2]3(<-[n]4cccc5c6[nH]c(/C=C/c7ccccc7)nc6c6ccc... 0.001

#10 C(=C\c1[nH]c2c3cccnc3c3ncccc3c2[n]1->[Ru+2](<-[n]1c(/C=C/c2ccccc2)[nH]c2c3cccnc3... 0.000

#11 C(=C\c1nc2c3ccc[n](->[Ru+2]<-[n]4cccc5c6nc(/C=C/c7ccccc7)[nH]c6c6cccnc6c54)c3c3n... 0.000

#12 C1=C/c2[nH]c3c4cccnc4c4ncccc4c3[n]2->[Ru+2]2<-[cH]3cccc/1[cH]->23 0.000

#13 C(=C\c1nc2c([nH]1)c1ccc[n]3->[Ru+2]4<-[cH]5cnc(c2[cH]->45)c13)/c1ccccc1 0.000

#14 C1=C/c2[nH]c3c4cccnc4c4ncccc4c3[n]2->[Ru+2]2<-[cH]3ccc/1c[cH]->23 0.000

#15 C(=C\c1[nH]c2c3cccnc3c3ncccc3c2[n]1->[Ru+2]12345<-[cH]6[cH]->1[cH]->2[c]->3(/C=C... 0.000

#16 C(=C\c1nc2c3cccnc3c3ncccc3c2[nH]1)/c1cc[cH]2->[Ru+2]<-[cH]2c1 0.000

#17 C(=C\c1nc2c3ccc[n](->[Ru+2](<-[n]4cccc5c6[nH]c(/C=C/c7ccccc7)nc6c6cccnc6c54)<-[n... 0.000

#18 C(=C\c1nc2c3cccnc3c3c(ccc[n]3->[Ru+2]3<-[cH]4cccc(/C=C/c5nc6c7cccnc7c7ncccc7c6[n... 0.000

#19 C(=C\c1[nH]c2c3cccnc3c3ncccc3c2[n]1->[Ru+2]1<-[cH]2ccc(/C=C/c3nc4c5cccnc5c5ncccc... 0.000

#20 C(=C\c1nc2c3cccnc3c3c(ccc[n]3->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(/C=C/c7ccccc7)n... 0.000

#21 C1=C/c2cccc[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc/1[nH]c5c4[cH]->23 0.000

#22 [Ru+2]<-[cH]1ccnc2c3ncccc3c3nc(/C=C/c4ccccc4)[nH]c3c21 0.000

#23 C(=C\c1nc2c([nH]1)c1c3ncc[cH]1->[Ru+2]1<-[cH]4cnc3c2[cH]->14)/c1ccccc1 0.000

#24 C1=C/c2ccc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6c6[nH]c/1nc6c54)<-[cH]23 0.000

#25 C1=C/c2nc3c([nH]2)c2cccnc2c2ncc[cH](->[Ru+2]4<-[cH]5ccc/1c[cH]->45)c23 0.000

#26 C1=C/c2ccc[cH]3->[Ru+2](<-[cH]4cnc5c(c4)c4nc/1[nH]c4c1cccnc15)<-[cH]23 0.000

#27 C(=C\c1nc2c3cccnc3c3ncc[cH](->[Ru+2]4<-[cH]5cnc6c7ncccc7c7nc(/C=C/c8ccccc8)[nH]c... 0.000

#28 C(=C\c1nc2c3cccnc3c3nc[cH](->[Ru+2]4<-[cH]5cnc6c7ncccc7c7nc(/C=C/c8ccccc8)[nH]c7... 0.000

#29 C1=C[CH]2[CH](C(/C=C/c3nc4c5cccnc5c5ncccc5c4[nH]3)=C1)[Ru+2]21[CH]2C=CC=C(/C=C/c... 0.000

#30 C(=C\c1nc2c([nH]1)c1cccnc1c1ncc[cH](->[Ru+2]3<-[cH]4ccc(/C=C/c5nc6c7cccnc7c7nccc... 0.000

#31 C(=C\c1nc2c3cccnc3c3nc[cH](->[Ru+2]4<-[cH]5ccc(/C=C/c6nc7c8cccnc8c8ncccc8c7[nH]6... 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"N": 7}