Compare #399 — BiometalDB

{"N": 6}

Ground Truth

0.667

Single-lig

0.000

Sequential

-0.667

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 4}

#2 c1ccc2cc3nc4c5ccc[n]6->[Ru+2]7(<-[n]8cccc(c4nc3cc2c1)c8c56)<-[n]1cccc2c3nc4cc5cc... 0.148

#3 c1ccc2cc3c(cc2c1)nc1c2ccc[n]4->[Ru+2]56(<-[n]7cccc(c7c24)c1[n]->53)<-[n]1c2cc3cc... 0.061

#4 c1ccc2cc3c(cc2c1)nc1c2cccnc2c2ncccc2c1[n]3->[Ru+2]123<-[n]4cccc5c4c4c(ccc[n]->14... 0.055

#5 c1ccc2cc3c(cc2c1)nc1c2ccc[n]4->[Ru+2]56(<-[n]7cccc8ccc9ccc[n]->5c9c87)<-[n]5cccc... 0.018

#6 c1ccc2cc3c(cc2c1)nc1c2cccnc2c2c4ccc[n]2->[Ru+2]2(<-[n]5cccc6ccc7cccnc7c65)(<-[n]... 0.014

#7 c1ccc2cc3c(cc2c1)nc1c2cccnc2c2c4ccc[n]2->[Ru+2]25(<-[n]6cccc7c6c6ncccc6c6c7[n]->... 0.013

#8 c1ccc2cc3c(cc2c1)nc1c2ccc[n]4->[Ru+2]5<-[n]6cccc(c6c24)c1[n]->53 0.007

#9 c1ccc2cc3c(cc2c1)nc1c2ccc[n]4->[Ru+2]5(<-[n]6cccc7ccc8cccnc8c76)(<-[n]6cccc7c6c6... 0.001

#10 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[cH]4ccc5cc6nc7c8cccnc8c8ncccc8c7nc6cc5[cH]->34... 0.000

#11 c1ccc2cc3nc4c5ccc[n](->[Ru+2]6<-[cH]7cnc8c9ncccc9c9nc%10cc%11ccccc%11cc%10nc9c8[... 0.000

#12 c1cnc2c(c1)c1nc3cc4c(cc3nc1c1cccnc12)[CH]1[CH]2[CH]3[CH]4[Ru+2]132 0.000

#13 c1ccc2cc3c(cc2c1)nc1c2cccnc2c2ncccc2c1[n]3->[Ru+2]1<-[cH]2c3cccnc3c3ncccc3[cH]->... 0.000

#14 c1ccc2cc3c(cc2c1)nc1c2cccnc2c2ncccc2c1[n]3->[Ru+2](<-[n]1cccc2ccc3cccnc3c21)<-[n... 0.000

#15 c1ccc2c(c1)cc1nc3c4cccnc4c4ncccc4c3nc1[cH]2->[Ru+2]1<-[cH]2ccc3cc4nc5c6cccnc6c6n... 0.000

#16 c1cnc2c(c1)c1nc3cc4ccc[cH](->[Ru+2]5<-[cH]6c7cccnc7c7ncccc7[cH]->56)c4cc3nc1c1cc... 0.000

#17 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2](<-[cH]3c4ccccc4cc4nc5c6cccnc6c6ncccc6c5nc43)<-[... 0.000

#18 c1cnc2c(c1)c1nc3cc4c5cc[cH]6->[Ru+2](<-[cH]7ccnc2c7c1nc3c5)<-[cH]46 0.000

#19 c1ccc2cc3nc4c(nc3cc2c1)c1c2ncc[cH]1->[Ru+2]1<-[cH]3cnc2c4[cH]->13 0.000

#20 c1cnc2c(c1)c1nc3cc4cc[cH]5->[Ru+2]6<-[cH]7cnc2c(c7)c1nc3cc4[cH]->65 0.000

#21 c1cnc2c(c1)c1nc3cc4cc[cH]5->[Ru+2]6<-[cH]7cnc2c(c1nc3cc4c5)[cH]->67 0.000

#22 c1ccc2cc3nc4c(nc3cc2c1)c1c[cH]2->[Ru+2]3<-[cH]5cnc(c1nc2)c4[cH]->35 0.000

#23 c1cnc2c(c1)c1nc3cc4c[cH]5->[Ru+2]6<-[cH]7ccnc2c7c1nc3cc4c[cH]->65 0.000

#24 c1ccc2cc3nc4c5c[cH](->[Ru+2]6<-[cH]7c8cccnc8c8ncccc8[cH]->67)cnc5c5ncccc5c4nc3cc... 0.000

#25 c1cnc2c(c1)c1nc3cc4c[cH]5->[Ru+2]6<-[cH]7cnc2c(c7)c1nc3cc4c[cH]->65 0.000

#26 c1cnc2c(c1)c1nc3cc4cc[cH](->[Ru+2]5<-[cH]6ccc7cc8nc9c%10cccnc%10c%10ncccc%10c9nc... 0.000

#27 c1cnc2c(c1)c[cH](->[Ru+2]1<-[cH]3cc4cc5nc6c7cccnc7c7ncccc7c6nc5cc4c[cH]->13)c1cc... 0.000

#28 c1ccc2cc3nc4c5c[cH](->[Ru+2]6<-[cH]7ccc8cc9nc%10c%11cccnc%11c%11ncccc%11c%10nc9c... 0.000

#29 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2](<-[cH]3ccc4cc5nc6c7cccnc7c7ncccc7c6nc5cc4c3)<-[... 0.000

#30 c1ccc2cc3nc4c(nc3cc2c1)c1cccnc1c1nc[cH]2->[Ru+2](<-[cH]3ccc5cc6nc7c8cccnc8c8nccc... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 7}