Compare #586 — BiometalDB

{"O": 1, "N": 5}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 2}

#2 c1ccc(-c2cc[n]3->[Ru+2]<-[n]4ccc(-c5ccccc5)c5ccc2c3c54)cc1 0.990

#3 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]<-[n]4ccc(-c5ccccc5)c5ccc6c(-c7ccc... 0.001

#4 c1ccc(-c2ccnc3c4nccc(-c5ccccc5)c4[cH]4->[Ru+2]<-[cH]4c23)cc1 0.000

#5 [Ru+2]<-[O-]c1cccc2cccnc12 0.000

#6 [O-]c1cccc2ccc[n](->[Ru+2]<-[n]3ccc(-c4ccccc4)c4ccc5c(-c6ccccc6)ccnc5c43)c12 0.000

#7 [O-]c1c2ncccc2[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#8 [O-]c1cccc2c1nc[cH]1->[Ru+2]<-[cH]21 0.000

#9 [O-]c1cccc2c1N=C[CH]1[Ru+2][CH]21 0.000

#10 c1ccc(-c2ccnc3c4nccc5-c6cccc[cH]6->[Ru+2]6<-[cH](c23)[cH]->6c54)cc1 0.000

#11 c1cc[cH]2->[Ru+2]3<-[cH]4cccc(-c5ccnc6c5ccc5c(-c2c1)ccnc56)[cH]->34 0.000

#12 c1ccc(-c2ccnc3c2c[cH]2->[Ru+2]4<-[cH]5cccc(-c6ccnc3c62)[cH]->45)cc1 0.000

#13 c1ccc(-c2ccnc3c2ccc2c(-c4ccc[cH](->[Ru+][O]c5cccc6cccnc56)c4)ccnc23)cc1 0.000

#14 C1=C[CH]2[CH]3C(=C1)c1ccnc4c1ccc1c(ccnc14)C1=CC=C[CH]4[CH]1[Ru+2]243 0.000

#15 c1ccc(-c2c3ccc4c5-c6cc[cH]7->[Ru+2](<-[cH]2cnc3c4ncc5)<-[cH]7c6)cc1 0.000

#16 c1ccc(-c2ccnc3c4nccc5-c6cc[cH]7->[Ru+2](<-[cH](cc54)c23)<-[cH]7c6)cc1 0.000

#17 [Ru+2]<-[cH]1ccccc1-c1ccnc2c1ccc1c(-c3ccccc3)ccnc12 0.000

#18 c1cc2-c3ccnc4c3ccc3c(-c5cc[cH](->[Ru+2]6<-[cH](c1)[cH]->62)cc5)ccnc34 0.000

#19 [O-]c1c[cH]2->[Ru+2]3<-[cH]4cnc1c(c4)[cH]->32 0.000

#20 c1ccc(-c2ccnc3c2ccc2c(-c4ccc[cH]5->[Ru+2](<-[cH]6cnc7c(ccc8c(-c9ccccc9)ccnc87)c6... 0.000

#21 [O-]c1cc[cH](->[Ru+2]2<-[cH]3c4c(-c5ccccc5)ccnc4c4nccc(-c5ccccc5)c4[cH]->23)c2cc... 0.000

#22 [O-]c1cccc2c[cH](->[Ru+2]3<-[cH]4c5c(-c6ccccc6)ccnc5c5nccc(-c6ccccc6)c5[cH]->34)... 0.000

#23 [O-]c1c2ncccc2c[cH]2->[Ru+2](<-[cH]3cc4c(-c5ccccc5)ccnc4c4nccc(-c5ccccc5)c43)<-[... 0.000

#24 [O-]c1c2ncccc2cc[cH]1->[Ru+2]1<-[cH]2cccc(-c3ccnc4c3ccc3c(-c5ccccc5)ccnc34)[cH]-... 0.000

#25 [O-]c1cccc2c1nc[cH]1->[Ru+2](<-[cH]3cnc4c(ccc5c(-c6ccccc6)ccnc54)c3-c3ccccc3)<-[... 0.000

#26 [O-]c1cccc2c1ncc[cH]2->[Ru+2]1<-[cH]2c3c(-c4ccccc4)ccnc3c3nccc(-c4ccccc4)c3[cH]-... 0.000

#27 [O-]c1c[cH](->[Ru+2]2<-[cH]3c4c(-c5ccccc5)ccnc4c4nccc(-c5ccccc5)c4[cH]->23)cc2cc... 0.000

#28 [O-]c1cccc2c[cH](->[Ru+2]3<-[cH]4ccc(-c5ccnc6c5ccc5c(-c7ccccc7)ccnc56)c[cH]->34)... 0.000

#29 [O-]c1c2ncccc2cc[cH]1->[Ru+2] 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"O": 3, "N": 7}