Compare #398 — BiometalDB

{"N": 8}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 4}

#2 c1ccc(-c2cc[n]3->[Ru+2]4(<-[n]5cc[n]->4c4c6nccnc6ccc45)<-[n]4ccc(-c5ccccc5)c5ccc... 0.014

#3 c1ccc(-c2cc[n]3->[Ru+2]45(<-[n]6cc[n]->4c4c6ccc6ncc[n]->5c64)<-[n]4ccc(-c5ccccc5... 0.005

#4 c1ccc(-c2cc[n]3->[Ru+2]4(<-[n]5ccnc6ccc7nccnc7c65)(<-[n]5ccc(-c6ccccc6)c6ccc2c3c... 0.002

#5 c1ccc(-c2cc[n]3->[Ru+2]45(<-[n]6ccnc7c6ccc6c7[n]->4cc[n]->56)<-[n]4ccc(-c5ccccc5... 0.002

#6 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]45(<-[n]6cc[n]->4c4c7nccnc7ccc46)<... 0.002

#7 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]4(<-[n]5ccnc6c7nccnc7ccc65)<-[n]5c... 0.002

#8 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]4<-[n]5ccnc6ccc7ncc[n]->4c7c65)c23... 0.001

#9 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]4(<-[n]5ccc(-c6ccccc6)c6ccc7c(-c8c... 0.001

#10 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]4(<-[n]5cc[n]->4c4c6nccnc6ccc45)<-... 0.000

#11 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]4(<-[n]5ccnc6c7ncc[n]->4c7ccc65)<-... 0.000

#12 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]4<-[n]5ccnc6c7ncc[n]->4c7ccc65)c23... 0.000

#13 c1ccc(-c2ccnc3c2ccc2c(-c4c[cH]5->[Ru+2]67<-[cH]4[cH]->6[cH]->75)ccnc23)cc1 0.000

#14 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]4<-[n]5ccnc6c5ccc5ncc[n]->4c56)c23... 0.000

#15 c1ccc(-c2ccnc3c2ccc2c(-c4ccc[cH]5->[Ru+2](<-[cH]45)<-[n]4ccnc5ccc6nccnc6c54)ccnc... 0.000

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

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

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

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

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

#21 c1ccc(-c2ccnc3c4nccc5-c6ccc[cH](->[Ru+2]7<-[cH](c23)[cH]->7c54)c6)cc1 0.000

#22 c1cc2-c3ccnc4c3ccc3c(-c5ccc[cH]6->[Ru+2](<-[cH](c1)c2)<-[cH]56)ccnc34 0.000

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

#24 c1ccc(-c2ccnc3c2ccc2c(-c4cccc[cH]4->[Ru+2]4<-[cH]5cccc(-c6ccnc7c6ccc6c(-c8ccccc8... 0.000

#25 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)[cH](->[Ru+2]4<-[cH]5c6c(-c7ccccc7)ccnc6c6nccc(-... 0.000

#26 c1cc2-c3cc[cH](->[Ru+2]4<-[cH]5ccc(-c6ccnc7c6ccc2c7n1)c[cH]->45)cc3 0.000

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

#28 [Ru+2]<-[cH]1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1 0.000

#29 c1ccc(-c2ccnc3c2ccc2c(-c4cc[cH]5->[Ru+2](<-[cH]6cc7c(-c8ccccc8)ccnc7c7nccc(-c8cc... 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 9}