Compare #391 — BiometalDB

{"N": 7}

Ground Truth

0.000

Single-lig

0.583

Sequential

+0.583

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 3}

#2 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2ccc[n]3->[Ru+2](<-[n]4cccc5ccc6cccnc6c54)<-[n]4c... 0.011

#3 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2ccc[n](->[Ru+2]3(<-[n]4cccc5ccc6cccnc6c54)<-[n]4... 0.002

#4 CCCCCCCCCCCCCCCCCCCCCC1Nc2cc3cccnc3c3c2ccc[n]3->[Ru+2]<-[O]=1 0.001

#5 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2cccnc2c2c1ccc[n]2->[Ru+2]<-[n]1cccc2ccc3cccnc3c2... 0.000

#6 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2ccc[n](->[Ru+2]<-[n]3cccc4ccc5cccnc5c43)c2c2nccc... 0.000

#7 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2ccc[n]3->[Ru+2]4<-[cH]5cnc(c1[cH]->45)c23 0.000

#8 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2cccnc2c2nc[cH]3->[Ru+2]<-[cH]3c12 0.000

#9 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2c(nc[cH]3->[Ru+2]<-[cH]23)c2ncccc12 0.000

#10 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2cccnc2c2c1ccc[n]2->[Ru+2](<-[n]1cccc2ccc3cccnc3c... 0.000

#11 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2cccnc2c2c1ccc[n]2->[Ru+2]1<-[cH]2c3cccnc3c3ncccc... 0.000

#12 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2ccc[n](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)... 0.000

#13 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1c2c3nc[cH]4->[Ru+2](<-[cH]1c1cccnc31)<-[cH]24 0.000

#14 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2c3ncc[cH]2->[Ru+2]2<-[cH]4cnc3c1[cH]->24 0.000

#15 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2c[cH]3->[Ru+2]4<-[cH]5cnc(c2nc3)c1[cH]->45 0.000

#16 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2cccnc2c2nc[cH](->[Ru+2])cc12 0.000

#17 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1c2cccnc2c2ncccc2[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4cc... 0.000

#18 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2c(ncc[cH]2->[Ru+2]2<-[cH]3c4cccnc4c4ncccc4[cH]->... 0.000

#19 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2cccnc2c2nc[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[... 0.000

#20 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2cccnc2c2nc[cH]3->[Ru+2](<-[cH]4cc5cccnc5c5ncccc5... 0.000

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

#22 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2cccnc2c2ncc[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5... 0.000

#23 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2cccnc2c2nc[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[... 0.000

#24 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)c... 0.000

#25 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2cccnc2c2nc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6ccc5... 0.000

#26 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2cccnc2c2nc[cH]3->[Ru+2](<-[cH]4cnc5c(ccc6cccnc65... 0.000

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

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

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 12}