Compare #395 — BiometalDB

{"N": 7}

Ground Truth

0.000

Single-lig

0.583

Sequential

+0.583

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 4}

#2 CCCCCCCCCCC(=O)Nc1cc2ccc[n]3->[Ru+2]4(<-[n]5cccc6ccc7ccc[n]->4c7c65)<-[n]4cccc1c... 0.220

#3 CCCCCCCCCCC(=O)Nc1cc2ccc[n](->[Ru+2]3<-[n]4cccc5ccc6ccc[n]->3c6c54)c2c2ncccc12 0.052

#4 CCCCCCCCCCC(=O)Nc1cc2ccc[n]3->[Ru+2]4(<-[n]5cccc6ccc7cccnc7c65)(<-[n]5cccc6ccc7c... 0.028

#5 CCCCCCCCCCC(=O)Nc1cc2cccnc2c2c1ccc[n]2->[Ru+2]<-[n]1cccc2ccc3cccnc3c21 0.000

#6 CCCCCCCCCCC(=O)Nc1cc2c3nc[cH]4->[Ru+2](<-[cH]24)<-[n]2cccc1c32 0.000

#7 CCCCCCCCCCC(=O)Nc1cc2c(c3ncccc13)N=C[CH]1[Ru+2][CH]21 0.000

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

#9 CCCCCCCCCCC(=O)Nc1cc2cccnc2c2c1ccc[n]2->[Ru+2]1<-[cH]2c3cccnc3c3ncccc3[cH]->12 0.000

#10 CCCCCCCCCCC(=O)Nc1cc2ccc[n](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)c2c2ncccc12 0.000

#11 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)c12 0.000

#12 CCCCCCCCCCC(=O)Nc1cc2cccnc2c2nc[cH]3->[Ru+2](<-[cH]3c12)<-[n]1cccc2ccc3cccnc3c21 0.000

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

#14 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](cc3[cH]->54)c2c1 0.000

#15 CCCCCCCCCCC(=O)Nc1cc2c3nc[cH]4->[Ru+2](<-[cH]5ccnc3c15)<-[cH]24 0.000

#16 CCCCCCCCCCC(=O)Nc1cc2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1c5)<-[cH]24 0.000

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

#18 c1c[cH]2->[Ru+2]3<-[cH]4cnc5c(n1)c2ccc5[cH]->34 0.000

#19 CCCCCCCCCCC(=O)Nc1c2cccnc2c2ncccc2[cH]1->[Ru+2] 0.000

#20 CCCCCCCCCCC(=O)Nc1cc2cccnc2c2ncc[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)c1... 0.000

#21 CCCCCCCCCCC(=O)Nc1cc2c(nc[cH]3->[Ru+2](<-[cH]4cc5cccnc5c5ncccc54)<-[cH]23)c2nccc... 0.000

#22 CCCCCCCCCCC(=O)Nc1cc2c[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)cnc2c2ncccc1... 0.000

#23 CCCCCCCCCCC(=O)Nc1cc2cccnc2c2nc[cH]3->[Ru+2](<-[cH]4cc5cccnc5c5ncccc54)<-[cH]3c1... 0.000

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

#25 CCCCCCCCCCC(=O)Nc1cc2c(ncc[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5ccc4[cH]->23)c2ncccc1... 0.000

#26 CCCCCCCCCCC(=O)Nc1cc2c(nc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6ccc54)<-[cH]23)c2nccc... 0.000

#27 CCCCCCCCCCC(=O)Nc1cc2c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)cnc2c2ncccc1... 0.000

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

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

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 12}