Compare #557 — BiometalDB

{"N": 8}

Ground Truth

0.250

Single-lig

0.615

Sequential

+0.365

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 4}

#2 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]5(<-[n]6cccc7c8nc(-c9ccc(-c%10ccc(C(F)(F)F)cc%10)cc... 0.253

#3 Cc1ccc2ccc3ccc(C)[n](->[Ru+2]45(<-[n]6cccc7c6c6ncccc6c6[nH]c(-c8ccc(-c9ccc(C(F)(... 0.136

#4 Cc1ccc2ccc3ccc(C)[n](->[Ru+2]4(<-[n]5cccc6c7[nH]c(-c8ccc(-c9ccc(C(F)(F)F)cc9)cc8... 0.096

#5 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2])c4[nH]3)cc2)cc1 0.026

#6 Cc1ccc2ccc3ccc(C)[n](->[Ru+2]<-[n]4cccc5c6[nH]c(-c7ccc(-c8ccc(C(F)(F)F)cc8)cc7)n... 0.003

#7 Cc1ccc2ccc3ccc(C)[n](->[Ru+2]<-[n]4cccc5c6nc(-c7ccc(-c8ccc(C(F)(F)F)cc8)cc7)[nH]... 0.001

#8 Cc1ccc2ccc3ccc(C)[n](->[Ru+2]4<-[n]5cccc6c7[nH]c(-c8ccc(-c9ccc(C(F)(F)F)cc9)cc8)... 0.001

#9 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)[cH]2->[Ru+2]<-[cH]12 0.000

#10 Cc1ccc2ccc3c(nc(C)[cH]4->[Ru+2](<-[cH]34)<-[n]3c(-c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)... 0.000

#11 Cc1ccc2ccc3c(nc(C)[cH]4->[Ru+2](<-[cH]34)<-[n]3cccc4c5nc(-c6ccc(-c7ccc(C(F)(F)F)... 0.000

#12 Cc1ccc2ccc3ccc(C)[n](->[Ru+2]4<-[cH]5c(-c6ccc(C(F)(F)F)cc6)ccc(-c6nc7c8cccnc8c8n... 0.000

#13 FC(F)(F)c1ccc2-c3ccc(-c4nc5c6cccnc6c6nc[cH]7->[Ru+2](<-[cH]2c1)<-[cH]7c6c5[nH]4)... 0.000

#14 FC(F)(F)c1ccc2-c3ccc(-c4nc5c([nH]4)c4cccnc4c4nc[cH]6->[Ru+2](<-[cH]1c2)<-[cH]6c4... 0.000

#15 Cc1ccc2ccc3c[cH](->[Ru+2]4<-[cH]5c6ccc(C)nc6c6nc(C)ccc6[cH]->45)c(C)nc3c2n1 0.000

#16 Cc1ccc2ccc3c[cH](->[Ru+2])c(C)nc3c2n1 0.000

#17 FC(F)(F)c1ccc2-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)c[cH]3->[Ru+2]3<-[cH]2[cH]->3... 0.000

#18 Cc1ccc2c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c7ccc(-c8ccc(C(F)(F)F)cc8)cc7)[nH... 0.000

#19 Cc1ccc2c(n1)c1nc(C)ccc1[cH]1->[Ru+2](<-[cH]3ccnc4c5ncccc5c5[nH]c(-c6ccc(-c7ccc(C... 0.000

#20 Cc1ccc2c(n1)c1nc(C)ccc1[cH]1->[Ru+2](<-[cH]3cc(-c4ccc(C(F)(F)F)cc4)ccc3-c3nc4c5c... 0.000

#21 FC(F)(F)c1ccc(-c2ccc(-c3nc4c([nH]3)c3c[cH]5->[Ru+2]6<-[cH]7cnc(c3nc5)c4[cH]->67)... 0.000

#22 FC(F)(F)c1ccc(-c2ccc3-c4nc5c([nH]4)c4cccnc4c4ncc[cH](->[Ru+2]6<-[cH]2[cH]->63)c4... 0.000

#23 Cc1ccc2ccc3c(nc(C)[cH]4->[Ru+2](<-[cH]5ccnc6c7ncccc7c7[nH]c(-c8ccc(-c9ccc(C(F)(F... 0.000

#24 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5cccnc5c5nc[cH](->[Ru+2])cc5c4[nH]3)cc2)cc1 0.000

#25 Cc1ccc2c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c7ccc(-c8ccc(C(F)(F)F)cc8)cc7)... 0.000

#26 Cc1ccc2ccc3c(nc(C)[cH]4->[Ru+2](<-[cH]5cnc6c(c5)c5[nH]c(-c7ccc(-c8ccc(C(F)(F)F)c... 0.000

#27 FC(F)(F)c1ccc(-c2ccc3-c4nc5c6cccnc6c6nc[cH](->[Ru+2]7<-[cH]2[cH]->73)cc6c5[nH]4)... 0.000

#28 FC(F)(F)c1ccc2-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)[cH](->[Ru+2]4<-[cH]2[cH]->41... 0.000

#29 FC(F)(F)c1ccc(-c2ccc3-c4nc5c([nH]4)c4cccnc4c4nc[cH]6->[Ru+2](<-[cH]3c2)<-[cH]6c4... 0.000

#30 Cc1ccc2ccc3c[cH](->[Ru+2]4<-[cH]5c(-c6ccc(C(F)(F)F)cc6)ccc(-c6nc7c8cccnc8c8ncccc... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 13}