Compare #640 — BiometalDB

{"N": 7}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 3}

#2 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[n]4cccc5ccc6ccc[n]->3c6c54)c12 0.237

#3 c1cc[n](->[Ru+2]2<-[n]3cccc4ccc5ccc[n]->2c5c43)c(-c2nccc3c2[nH]c2ccccc23)c1 0.033

#4 C1=C[CH]2[Ru+2][CH]2c2[nH]c3c(-c4ccccn4)nccc3c21 0.005

#5 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2]<-[cH]12 0.004

#6 c1cnc2c(c1)[cH]1->[Ru+2]3<-[cH]1c1ccc[n]->3c21 0.002

#7 c1ccc(-c2c3[nH]c4ccccc4c3cc[n]2->[Ru+2]2(<-[n]3cccc4ccc5cccnc5c43)<-[n]3cccc4ccc... 0.001

#8 c1ccc(-c2c3[nH]c4ccccc4c3cc[n]2->[Ru+2]2<-[cH]3c4cccnc4c4ncccc4[cH]->23)nc1 0.000

#9 c1cc[n](->[Ru+2](<-[n]2cccc3ccc4cccnc4c32)<-[n]2cccc3ccc4cccnc4c32)c(-c2nccc3c2[... 0.000

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

#11 c1cnc2-c3nccc4c3[nH]c3cc[cH]5->[Ru+2](<-[cH]2c1)<-[cH]5c34 0.000

#12 c1cc2c3[nH]c4cc[cH]5->[Ru+2](<-[cH]6ccc(-c3n1)nc6)<-[cH]5c42 0.000

#13 c1cc2[nH]c3c4-c5c[cH]6->[Ru+2](<-[cH](c1)c2c3ccn4)<-[cH]6cn5 0.000

#14 c1ccc(-c2nc[cH]3->[Ru+2]4<-[cH]5ccc6[nH]c2c3c6[cH]->45)nc1 0.000

#15 c1ccc2c(c1)[nH]c1c3-c4c[cH]5->[Ru+2](<-[cH](cn3)c12)<-[cH]5cn4 0.000

#16 c1ccc(-c2nc[cH]3->[Ru+2]4<-[cH]5ccc6c3c2[nH]c6[cH]->45)nc1 0.000

#17 c1cnc2-c3nccc4c3[nH]c3c[cH]5->[Ru+2](<-[cH]2c1)<-[cH]5cc34 0.000

#18 c1ccc(-c2nccc3c2[nH]c2ccc[cH](->[Ru+2]4<-[cH]5c6cccnc6c6ncccc6[cH]->45)c23)nc1 0.000

#19 c1ccc(-c2nccc3c2[nH]c2ccc[cH](->[Ru+2]4<-[cH]5cnc6c7ncccc7ccc6[cH]->45)c23)nc1 0.000

#20 c1cc2c3[nH]c4cc[cH](->[Ru+2]5<-[cH]6ccnc(-c3n1)[cH]->56)cc42 0.000

#21 c1ccc(-c2nc[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)c3c2[nH]c2ccccc23)nc1 0.000

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

#23 c1ccc(-c2nccc3c2[nH]c2cc[cH]4->[Ru+2](<-[cH]5cc6cccnc6c6ncccc65)<-[cH]4c23)nc1 0.000

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

#25 c1ccc(-c2nccc3c2[nH]c2c3ccc[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5ccc4[cH]->23)nc1 0.000

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

#27 c1cnc2c(c1)c[cH](->[Ru+2]1<-[cH]3cnc(-c4nccc5c4[nH]c4ccccc45)c[cH]->13)c1cccnc21 0.000

#28 c1ccc(-c2nccc3c2[nH]c2cc[cH]4->[Ru+2](<-[cH]5ccnc6c7ncccc7ccc65)<-[cH]4c23)nc1 0.000

#29 c1ccc(-c2nccc3c2[nH]c2c[cH]4->[Ru+2](<-[cH]5ccnc6c7ncccc7ccc65)<-[cH]4cc23)nc1 0.000

#30 c1ccc(-c2nccc3c2[nH]c2c[cH]4->[Ru+2](<-[cH]5cnc6c(ccc7cccnc76)c5)<-[cH]4cc23)nc1 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 6}