Compare #393 — BiometalDB

{"N": 6}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 2}

#2 c1c[n]2->[Ru+2]<-[n]3ccnc4ccc(n1)c2c43 0.280

#3 c1c[n]2->[Ru+2]3(<-[n]4ccnc5ccc(n1)c2c54)<-[n]1ccnc2ccc4ncc[n]->3c4c21 0.022

#4 [Ru+2]<-[n]1ccnc2ccc3nccnc3c21 0.007

#5 c1cc2ccc3ccc[n]4->[Ru+2](<-[n]5ccnc6c7nccnc7ccc65)(<-[n]5ccnc6c7nccnc7ccc65)<-[n... 0.007

#6 c1cnc2c(ccc3c2[n]2->[Ru+2]4(<-[n]3cc2)<-[n]2cc[n]->4c3c4nccnc4ccc32)n1 0.005

#7 c1cc2ccc3ccc[n]4->[Ru+2]5(<-[n]6ccnc7c8nccnc8ccc76)(<-[n]6cc[n]->5c5c7nccnc7ccc5... 0.005

#8 c1cc2ccc3ccc[n]4->[Ru+2](<-[n]5ccnc6c7nccnc7ccc65)(<-[n]5ccnc6ccc7nccnc7c65)<-[n... 0.004

#9 c1cc2ccc3ccc[n]4->[Ru+2]5(<-[n]6ccnc7c8nccnc8ccc76)(<-[n](c1)c2c34)<-[n]1ccnc2cc... 0.004

#10 c1cc2ccc3ccc[n]4->[Ru+2](<-[n]5ccnc6ccc7nccnc7c65)(<-[n]5ccnc6ccc7nccnc7c65)<-[n... 0.003

#11 c1cc2ccc3ccc[n]4->[Ru+2]5(<-[n]6cc[n]->5c5c7nccnc7ccc56)(<-[n]5ccnc6ccc7nccnc7c6... 0.002

#12 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]<-[n]3ccnc4c5nccnc5ccc43)c12 0.002

#13 c1cc2ccc3ccc[n]4->[Ru+2]5(<-[n]6ccnc7ccc8nccnc8c76)(<-[n](c1)c2c34)<-[n]1ccnc2cc... 0.002

#14 c1cc2ccc3ccc[n]4->[Ru+2]5(<-[n]6ccnc7c8nccnc8ccc76)(<-[n]6ccnc7c8ncc[n]->5c8ccc7... 0.002

#15 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[n]4ccnc5ccc6ncc[n]->3c6c54)c12 0.001

#16 c1cc2ccc3ccc[n]4->[Ru+2]5(<-[n]6ccnc7c8nccnc8ccc76)(<-[n]6ccnc7c6ccc6ncc[n]->5c6... 0.000

#17 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]34<-[n]5ccnc6c5ccc5c6[n]->3cc[n]->45)c12 0.000

#18 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3(<-[n]4ccnc5c6nccnc6ccc54)<-[n]4ccnc5c6ncc[n]->3c... 0.000

#19 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]<-[n]3ccnc4ccc5nccnc5c43)c12 0.000

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

#21 c1cnc2c(c1)ccc1ccc[n](->[Ru+2](<-[n]3ccnc4c5nccnc5ccc43)<-[n]3ccnc4c5nccnc5ccc43... 0.000

#22 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3(<-[n]4ccnc5c6nccnc6ccc54)<-[n]4ccnc5c4ccc4ncc[n]... 0.000

#23 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[n]4ccnc5c6ncc[n]->3c6ccc54)c12 0.000

#24 c1cnc2c(c1)ccc1ccc[n](->[Ru+2](<-[n]3ccnc4c5nccnc5ccc43)<-[n]3ccnc4ccc5nccnc5c43... 0.000

#25 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[n]4ccnc5c4ccc4ncc[n]->3c45)c12 0.000

#26 c1cnc2c(c1)ccc1ccc[n](->[Ru+2](<-[n]3ccnc4ccc5nccnc5c43)<-[n]3ccnc4ccc5nccnc5c43... 0.000

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

#28 c1cnc2c3ncccc3[cH]3->[Ru+2](<-[cH]4cc5nccnc5c5nccnc54)<-[cH]3c2c1 0.000

#29 c1cnc2c(c1)c[cH](->[Ru+2]1<-[cH]3c4nccnc4c4nccnc4[cH]->13)c1cccnc21 0.000

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

#31 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2](<-[cH]3cc4nccnc4c4nccnc43)<-[cH]12 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"N": 10}