Compare #392 — BiometalDB

{"N": 6}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 4}

#2 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2ccc[n]3->[Ru+2]4(<-[n]5cc[n]->4c4c6nccnc6ccc45)<... 0.019

#3 c1c[n]2->[Ru+2]3(<-[n]4ccnc5ccc(n1)c2c54)<-[n]1ccnc2ccc4ncc[n]->3c4c21 0.013

#4 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2ccc[n]3->[Ru+2](<-[n]4ccnc5c6nccnc6ccc54)<-[n]4c... 0.012

#5 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2ccc[n]3->[Ru+2]45(<-[n]6cc[n]->4c4c6ccc6ncc[n]->... 0.004

#6 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2ccc[n]3->[Ru+2]4(<-[n]5ccnc6c7nccnc7ccc65)(<-[n]... 0.003

#7 c1cnc2c(ccc3c2[n]2->[Ru+2]4(<-[n]3cc2)<-[n]2cc[n]->4c3c4nccnc4ccc32)n1 0.003

#8 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2ccc[n]3->[Ru+2](<-[n]4ccnc5ccc6nccnc6c54)<-[n]4c... 0.003

#9 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2ccc[n]3->[Ru+2]4(<-[n]5cc[n]->4c4c6nccnc6ccc45)(... 0.002

#10 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2ccc[n]3->[Ru+2](<-[n]4ccnc5c6nccnc6ccc54)(<-[n]4... 0.002

#11 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2ccc[n]3->[Ru+2]45(<-[n]6ccnc7c6ccc6c7[n]->4cc[n]... 0.001

#12 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2ccc[n](->[Ru+2]3<-[n]4ccnc5ccc6ncc[n]->3c6c54)c2... 0.001

#13 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2cccnc2c2c1ccc[n]2->[Ru+2]1<-[n]2cc[n]->1c1c3nccn... 0.001

#14 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2ccc[n](->[Ru+2]34<-[n]5cc[n]->3c3c5ccc5ncc[n]->4... 0.000

#15 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2ccc[n](->[Ru+2]3(<-[n]4ccnc5c6nccnc6ccc54)<-[n]4... 0.000

#16 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2ccc[n]3->[Ru+2]4(<-[n]5ccnc6c7nccnc7ccc65)(<-[n]... 0.000

#17 CCCCCCCCCCCCCCCCCCCCCC1Nc2cc3cccnc3c3c2ccc[n]3->[Ru+2]<-[O]=1 0.000

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

#19 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2ccc[n](->[Ru+2]3(<-[n]4ccnc5c6ncc[n]->3c6ccc54)<... 0.000

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

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

#22 c1cnc2c(ccc3ncc[n](->[Ru+2]<-[n]4ccnc5ccc6nccnc6c54)c32)n1 0.000

#23 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2ccc[n](->[Ru+2]3<-[cH]4c5nccnc5c5nccnc5[cH]->34)... 0.000

#24 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2ccc[n](->[Ru+2]3<-[n]4ccnc5c4ccc4ncc[n]->3c45)c2... 0.000

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

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

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

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

#29 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2cccnc2c2ncc[cH](->[Ru+2]3<-[cH]4c5nccnc5c5nccnc5... 0.000

#30 CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cc2c(nc[cH]3->[Ru+2](<-[cH]4cc5nccnc5c5nccnc54)<-[c... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 12}