Compare #865 — BiometalDB

{"N": 6}

Ground Truth

0.250

Single-lig

0.600

Sequential

+0.350

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 4}

#2 c1ccc(-c2cc[n]3->[Ru+2]4(<-[n]5ccc(-c6ccccc6)c6ccc2c3c65)<-[n]2cccc3c5nc(-c6ccc(... 0.019

#3 c1ccc(-c2cc[n]3->[Ru+2]45(<-[n]6ccc(-c7ccccc7)c7ccc2c3c76)<-[n]2cccc3c6[nH]c(-c7... 0.015

#4 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]45(<-[n]6ccc(-c7ccccc7)c7ccc8c(-c9... 0.005

#5 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]45(<-[n]6cccc7c8[nH]c(-c9ccc(-n%10... 0.003

#6 c1cnc2c(c1)c1c3[nH]c(-c4ccc(-n5ccc(-c6cnccn6)n5)cc4)[n]1->[Ru+2]<-[n]1cccc3c21 0.002

#7 c1ccc(-c2cc[n]3->[Ru+2]4(<-[n]5ccncc5-c5ccn(-c6ccc(-c7[nH]c8c9cccnc9c9ncccc9c8[n... 0.001

#8 c1ccc(-c2cc[n]3->[Ru+2]45(<-[n]6ccncc6-c6ccn(-c7ccc(-c8nc9c%10ccc[n]->4c%10c4c(c... 0.001

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

#10 c1ccc(-c2cc[n]3->[Ru+2]45(<-[n]6ccncc6-c6ccn(-c7ccc(-c8[nH]c9c%10ccc[n]->4c%10c4... 0.001

#11 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]4(<-[n]5cccc6c7nc(-c8ccc(-n9ccc(-c... 0.001

#12 c1ccc(-c2cc[n]3->[Ru+2](<-[n]4ccnc(-c5ccn(-c6ccc(-c7nc8c9cccnc9c9ncccc9c8[nH]7)c... 0.000

#13 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]<-[n]4c(-c5ccc(-n6ccc(-c7cnccn7)n6... 0.000

#14 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]4(<-[n]5ccnc(-c6ccn(-c7ccc(-c8nc9c... 0.000

#15 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]45(<-[n]6ccncc6-c6ccn(-c7ccc(-c8nc... 0.000

#16 c1ccc(-c2ccnc3c2ccc2c(-[c]45->[Ru+2]6789<-[cH]([cH]->6[cH]->74)[cH]->8[cH]->95)c... 0.000

#17 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]<-[n]4ccnc(-c5ccn(-c6ccc(-c7nc8c9c... 0.000

#18 c1ccc(-c2ccnc3c2ccc2c(-c4ccc[cH]5->[Ru+2]<-[cH]45)ccnc23)cc1 0.000

#19 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]4(<-[n]5ccnc(-c6ccn(-c7ccc(-c8nc9c... 0.000

#20 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]4<-[n]5cccc6c5c5ncccc5c5[nH]c(-c7c... 0.000

#21 c1ccc(-c2ccnc3c2ccc2c(-c4cc[cH]5->[Ru+]6<-[cH]4[cH]->65)ccnc23)cc1 0.000

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

#23 C1=C(c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.000

#24 c1ccc(-c2ccnc3c2ccc2c(-c4ccc[cH]5->[Ru+2](<-[cH]45)<-[n]4ccnc(-c5ccn(-c6ccc(-c7n... 0.000

#25 c1cnc2c(c1)c1nc3-c4ccc(-n5ccc(-c6cnccn6)n5)[cH]5->[Ru+2](<-[cH]45)<-[n]4cccc(c1[... 0.000

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

#27 c1ccc(-c2ccnc3c2ccc2c(-c4ccc[cH](->[Ru+2]5<-[cH]6cccc(-c7ccnc8c7ccc7c(-c9ccccc9)... 0.000

#28 c1ccc(-c2ccnc3c2ccc2c(-c4ccc[cH]5->[Ru+2](<-[cH]6cc(-n7ccc(-c8cnccn8)n7)ccc6-c6n... 0.000

#29 c1ccc(-c2ccnc3c2ccc2c(-c4cc[cH]5->[Ru+2](<-[cH]6ccnc7c8ncccc8c8[nH]c(-c9ccc(-n%1... 0.000

#30 c1ccc(-c2ccnc3c2ccc2c(-c4cc[cH]5->[Ru+2](<-[cH]6cnc7c(c6)c6nc(-c8ccc(-n9ccc(-c%1... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 10}