Compare #554 — BiometalDB

{"N": 8}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 2}

#2 Cc1cc[n]2->[Ru+2]<-[n]3ccc(C)cc3-c2c1 0.999

#3 Cc1cc[n]2->[Ru+2](<-[n]3ccc(C)cc3-c2c1)<-[n]1cccc2c3[nH]c(-c4ccc(-c5ccc(C(F)(F)F... 0.145

#4 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1cccc2c4[nH]c(-c5ccc(-c6ccc(C(F)(F)... 0.024

#5 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2])c4[nH]3)cc2)cc1 0.014

#6 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2(<-[n]3ccc(C)cc3-c3cc(C)cc[n]->23)<-[n]2cccc3c4[n... 0.001

#7 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]<-[n]2cccc3c4[nH]c(-c5ccc(-c6ccc(C(F)(F)F)cc6)cc5)... 0.000

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

#9 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc(-c6ccc(-c7ccc(C(F)(F)F)cc... 0.000

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

#11 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2](<-[n]2ccc(C)cc2-c2cc(C)ccn2)<-[n]2cccc3c4nc(-c5cc... 0.000

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

#13 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5c[cH]6->[Ru+2]7<-[cH]8cnc(c5nc6)c(c4[nH]3)[cH]->78)... 0.000

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

#15 FC(F)(F)c1ccc2-c3ccc(-c4nc5c6cccnc6c6nc[cH](->[Ru+2]7<-[cH]2[cH]->71)cc6c5[nH]4)... 0.000

#16 FC(F)(F)c1ccc(-c2ccc(-c3nc4c([nH]3)c3c5ncc[cH]3->[Ru+2]3<-[cH]6cnc5c4[cH]->36)cc... 0.000

#17 FC(F)(F)c1ccc(-c2ccc3-c4nc5c6cccnc6c6nc[cH]7->[Ru+2](<-[cH]3c2)<-[cH]7c6c5[nH]4)... 0.000

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

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

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

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

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

#23 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2])c1 0.000

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

#25 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c[cH]2->[Ru+2])cc1 0.000

#26 Cc1ccnc(-c2cc(C)[cH](->[Ru+2]3<-[cH]4c(-c5ccc(-c6nc7c8cccnc8c8ncccc8c7[nH]6)cc5)... 0.000

#27 FC(F)(F)c1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)[cH](->[Ru+2])c2)cc1 0.000

#28 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc(-c6ccc(-c7ccc(C(F)(F)F)c... 0.000

#29 Cc1ccnc(-c2cc(C)[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c7ccc(-c8ccc(C(F)(F)F)... 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 10}