Compare #473 — BiometalDB

{"N": 8}

Ground Truth

0.333

Single-lig

0.800

Sequential

+0.467

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 3}

#2 c1ccc(-c2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]4<-[n]5ccc(-c6ccccc6)c6ccc7c(-c8ccccc8)cc... 0.028

#3 c1ccc(-c2cc[n]3->[Ru+2]4(<-[n]5cccc6c5c5ncccc5c5[nH]c(-c7ccccc7)[n]->4c65)<-[n]4... 0.027

#4 [Ru+2]<-[n]1c(-c2ccccc2)[nH]c2c3cccnc3c3ncccc3c21 0.010

#5 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]45(<-[n]6cccc7c8[nH]c(-c9ccccc9)[n... 0.006

#6 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]<-[n]4ccc(-c5ccccc5)c5ccc6c(-c7ccc... 0.001

#7 C1=Nc2c(c3nc(-c4ccccc4)[nH]c3c3cccnc23)[CH]2[Ru+2][CH]12 0.000

#8 c1ccc(-c2nc3c4ccc[n](->[Ru+2](<-[n]5ccc(-c6ccccc6)c6ccc7c(-c8ccccc8)ccnc7c65)<-[... 0.000

#9 c1ccc(-c2nc3c([nH]2)c2cccnc2c2nc[cH]4->[Ru+2]<-[cH]4c23)cc1 0.000

#10 c1ccc(-c2ccnc3c4nccc(-c5ccccc5)c4[cH]4->[Ru+2](<-[cH]4c23)<-[n]2c(-c3ccccc3)[nH]... 0.000

#11 c1ccc(-c2nc3c4ccc[n](->[Ru+2]5<-[cH]6c7c(-c8ccccc8)ccnc7c7nccc(-c8ccccc8)c7[cH]-... 0.000

#12 c1cnc2c(c1)c1[nH]c3-c4ccc[cH]5->[Ru+2](<-[cH]45)<-[n]4cccc(c1n3)c24 0.000

#13 c1cnc2c(c1)c1nc(-c3c[cH]4->[Ru+]5<-[cH](c3)[cH]->54)[nH]c1c1cccnc12 0.000

#14 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]4<-[cH]5ccc(-c6nc7c8cccnc8c8ncccc8... 0.000

#15 c1ccc(-c2nc3c4ccc[n](->[Ru+2]5<-[cH]6ccc(-c7ccnc8c7ccc7c(-c9ccccc9)ccnc78)c[cH]-... 0.000

#16 c1ccc(-c2ccnc3c2ccc2c4-c5ccc[cH]6->[Ru+2](<-[cH]4cnc23)<-[cH]56)cc1 0.000

#17 C1=C[CH]2[CH]3C(=C1)c1ccnc4c1ccc1c(ccnc14)C1=C[CH]4[CH](C=C1)[Ru+2]423 0.000

#18 c1cc2-c3ccnc4c3ccc3c(-c5ccc[cH]6->[Ru+2](<-[cH](c1)c2)<-[cH]56)ccnc34 0.000

#19 c1ccc(-c2ccnc3c4nccc5-c6cc[cH]7->[Ru+2](<-[cH](cc54)c23)<-[cH]7c6)cc1 0.000

#20 c1ccc(-c2ccnc3c2ccc2c4-c5cc[cH]6->[Ru+2](<-[cH]4cnc23)<-[cH]6c5)cc1 0.000

#21 C1=C(c2nc3c4cccnc4c4ncccc4c3[nH]2)[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.000

#22 c1ccc(-c2ccnc3c2ccc2c(-c4ccc[cH]5->[Ru+2](<-[cH]6cc7c(-c8ccccc8)ccnc7c7nccc(-c8c... 0.000

#23 c1ccc(-c2ccnc3c2ccc2c(-c4cc[cH]5->[Ru+2](<-[cH]6ccccc6-c6ccnc7c6ccc6c(-c8ccccc8)... 0.000

#24 c1ccc(-c2ccnc3c2ccc2c(-c4ccc[cH]5->[Ru+2](<-[cH]6cnc7c(ccc8c(-c9ccccc9)ccnc87)c6... 0.000

#25 c1ccc(-c2nc3c([nH]2)c2cccnc2c2ncc[cH](->[Ru+2]4<-[cH]5c6c(-c7ccccc7)ccnc6c6nccc(... 0.000

#26 c1ccc(-c2ccnc3c4nccc(-c5ccccc5)c4[cH]4->[Ru+2](<-[cH]5cccc(-c6nc7c8cccnc8c8ncccc... 0.000

#27 c1ccc(-c2nc3c([nH]2)c2cccnc2c2ncc[cH](->[Ru+2]4<-[cH]5cccc(-c6ccnc7c6ccc6c(-c8cc... 0.000

#28 c1ccc(-c2ccnc3c2ccc2c(-c4ccc[cH](->[Ru+2]5<-[cH]6ccc(-c7ccnc8c7ccc7c(-c9ccccc9)c... 0.000

#29 C1=C[CH]2[CH](C(c3ccnc4c3ccc3c(-c5ccccc5)ccnc34)=C1)[Ru+2]21[CH]2C=CC(c3nc4c5ccc... 0.000

#30 C1=C[CH]2[CH](C(c3nc4c5cccnc5c5ncccc5c4[nH]3)=C1)[Ru+2]21[CH]2C=CC=C(c3ccnc4c3cc... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 10}