Compare #759 — BiometalDB

{"N": 6}

Ground Truth

0.200

Single-lig

0.667

Sequential

+0.467

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 4}

#2 c1cc2ccc3ccc[n]4->[Ru+2]5(<-[n](c1)c2c34)<-[n]1cccc2ccc3ccc[n]->5c3c21 0.282

#3 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[n]4cccc5ccc6ccc[n]->3c6c54)c12 0.036

#4 C1=Nc2c(ccc3cccnc23)[CH]2[Ru+2][CH]12 0.000

#5 c1n[nH]c2c1[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.000

#6 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2](<-[cH]12)<-[n]1cccc2ccc3cccnc3c21 0.000

#7 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[cH]4ccc5cn[nH]c5[cH]->34)c12 0.000

#8 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[cH]4cc5cn[nH]c5c[cH]->34)c12 0.000

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

#10 c1cnc2c3ncccc3[cH]3->[Ru+2](<-[cH]4cccc5cn[nH]c54)<-[cH]3c2c1 0.000

#11 c1cnc2c3ncccc3[cH]3->[Ru+2](<-[cH]4cccc5[nH]ncc54)<-[cH]3c2c1 0.000

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

#13 c1cnc2c(c1)c[cH](->[Ru+2]1<-[cH]3c4cccnc4c4ncccc4[cH]->13)c1cccnc21 0.000

#14 [Ru+2]<-[cH]1ccc2cn[nH]c2c1 0.000

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

#16 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2](<-[cH]3cccc4[nH]ncc43)<-[cH]12 0.000

#17 c1cnc2c3ncccc3[cH]3->[Ru+2](<-[cH]4ccc5[nH]ncc5c4)<-[cH]3c2c1 0.000

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

#19 c1cnc2c(c1)c[cH](->[Ru+2]1<-[cH]3cnc4c5ncccc5ccc4[cH]->13)c1cccnc21 0.000

#20 c1cnc2c(c1)c[cH](->[Ru+2]1<-[cH]3cc4cn[nH]c4c[cH]->13)c1cccnc21 0.000

#21 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2](<-[cH]3ccc4[nH]ncc4c3)<-[cH]12 0.000

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

#23 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[cH]4ccc5[nH]ncc5[cH]->34)cnc12 0.000

#24 c1cnc2c(c1)ccc1c2ncc[cH]1->[Ru+2]1<-[cH]2ccc3cn[nH]c3[cH]->12 0.000

#25 c1cnc2c(c1)ccc1c2ncc[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4ccc3[cH]->12 0.000

#26 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[cH]4ccc5cn[nH]c5[cH]->34)cnc12 0.000

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

#28 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[cH]4cc5cn[nH]c5c[cH]->34)cnc12 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 9}