Compare #339 — BiometalDB

{"N": 6}

Ground Truth

0.000

Single-lig

0.500

Sequential

+0.500

Δ Sequential

Single-ligand (v1) — 324 candidates

Pred: {"N": 1}

#2 O=c1nc(O)c(F)cn1CCCCCNc1cc2cccnc2c2c1ccc[n]2->[Ru+2] 0.009

#2 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]<-[n]4cccc1c4c23 0.960

#2 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]4(<-[n]5ccccc5-c5cccc[n]->45)<-[n]4ccc... 0.090

#2 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]45(<-[n]6ccccc6-c6cccc[n]->46)(<-[n]4c... 0.170

#3 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n](->[Ru+2]3(<-[n]4ccccc4-c4ccccn4)<-[n]4ccccc4-c... 0.002

#3 O=c1n2CCCCCNc3cc4ccc[n]5->[Ru+2](<-[n]1c(O)c(F)c2)<-[n]1cccc3c1c45 0.160

#3 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]4(<-[n]5cccc1c5c23)[CH]1C=NC(c2ccccn2)... 0.000

#3 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+]456(<-[cH]7cnc(-c8ccccn8)[cH]->4[cH]->5... 0.010

#4 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n](->[Ru+2]<-[n]3ccccc3-c3ccccn3)c2c2ncccc12 0.000

#4 O=c1n2CCCCCNc3cc4ccc[n](->[Ru+2]<-[n]1c(O)c(F)c2)c4c1ncccc31 0.020

#4 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+]45(<-[cH]6cnc(-c7ccccn7)[cH]->4[cH]->56... 0.000

#4 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]45(<-[n]6ccccc6-c6cccc[n]->46)(<-[n]4c... 0.000

#5 O=c1n2CCCCCNc3cc4c(nc[cH]5->[Ru+2](<-[cH]45)<-[n]1c(O)c(F)c2)c1ncccc31 0.000

#5 O=c1nc(O)c(F)cn1CCCCCNc1cc2cccnc2c2c1ccc[n]2->[Ru+2] 0.010

#5 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2](<-[n]4ccccc4-c4ccccn4)<-[n]4cccc1c4c2... 0.000

#5 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]456(<-[cH]7ccnc(-c8cccc[n]->48)[cH]->5... 0.000

#6 O=c1n2CCCCCNc3cc4cccnc4c4c3ccc[n]4->[Ru+2](<-[n]3ccccc3-c3ccccn3)(<-[n]3ccccc3-c... 0.000

#6 O=c1n2CCCCCNc3cc4cccnc4c4c3ccc[n]4->[Ru+2]<-[n]1c(O)c(F)c2 0.010

#6 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]45(<-[cH]6ccnc(-c7cccc[n]->47)[cH]->56... 0.000

#6 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]4(<-[n]5ccccc5-c5ccccn5)(<-[n]5ccccc5-... 0.000

#7 O=c1nc([OH]->[Ru+2])c(F)cn1CCCCCNc1cc2cccnc2c2ncccc12 0.000

#7 O=c1n(CCCCCNc2cc3cccnc3c3ncccc23)cc(F)c(O)[n]1->[Ru+2] 0.010

#7 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]45(<-[cH]6cnc(-c7cccc[n]->47)c[cH]->56... 0.000

#7 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]456(<-[cH]7cnc(-c8cccc[n]->48)c[cH]->5... 0.000

#8 O=c1nc(O)c(F)cn1CCCCCNc1cc2c3nc[cH]4->[Ru+2](<-[cH]24)<-[n]2cccc1c32 0.000

#8 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n](->[Ru+2])c2c2ncccc12 0.010

#8 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]4(<-[cH]5ccnc(-c6ccccn6)[cH]->45)<-[n]... 0.000

#8 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]45(<-[cH]6ccnc(-c7ccccn7)[cH]->46)(<-[... 0.000

#9 O=c1n(CCCCCNc2cc3cccnc3c3ncccc23)cc(F)c(O)[n]1->[Ru+2]1<-[cH]2cnc(-c3ccccn3)c[cH... 0.000

#9 Oc1c(F)cn(CCCCCNc2cc3cccnc3c3ncccc23)c2=[O]->[Ru+2]<-[n]12 0.000

#9 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]4(<-[cH]5cnc(-c6ccccn6)c[cH]->45)<-[n]... 0.000

#9 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]45(<-[cH]6cnc(-c7ccccn7)c[cH]->46)(<-[... 0.000

#10 O=c1n(CCCCCNc2cc3cccnc3c3ncccc23)cc(F)c(O)[n]1->[Ru+2]1<-[cH]2ccnc(-c3ccccn3)[cH... 0.000

#10 Oc1nc(=[O]->[Ru+2])n(CCCCCNc2cc3cccnc3c3ncccc23)cc1F 0.000

#10 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2](<-[cH]4ccc(-c5ccccn5)nc4)<-[n]4cccc1c... 0.000

#10 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]456(<-[cH]7cccnc7-c7ncc[cH]->4[cH]->57... 0.000

#11 O=c1nc(O)c(F)cn1CCCCCNc1cc2cccnc2c2c1ccc[n]2->[Ru+2](<-[n]1ccccc1-c1ccccn1)<-[n]... 0.000

#11 O=c1nc(O)c(F)cn1CCCCC[NH](->[Ru+2])c1cc2cccnc2c2ncccc12 0.000

#11 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]45(<-[cH]6cccnc6-c6ncc[cH]->4[cH]->56)... 0.000

#11 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]4(<-[cH]5cccnc5-c5ccccn5)(<-[n]5ccccc5... 0.000

#12 c1ccc(-c2ncc[cH]3->[Ru+2](<-[cH]23)<-[n]2ccccc2-c2ccccn2)nc1 0.000

#12 O=c1nc(O)c(F)cn1CCCCCNc1cc2cccnc2c2c1[CH]1[Ru+2][CH]1C=N2 0.000

#12 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[n]4cccc1c4c... 0.000

#12 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]456(<-[cH]7cccnc7-c7c[cH]->4[cH]->5cn7... 0.000

#13 O=c1nc(O)c(F)cn1CCCCCNc1c2c3nc[cH]4->[Ru+2](<-[cH]1c1cccnc31)<-[cH]24 0.000

#13 O=c1nc(O)c(F)cn1CCCCCNc1cc2c(c3ncccc13)N=C[CH]1[Ru+2][CH]21 0.000

#13 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2](<-[cH]4ccnc(-c5ccccn5)c4)<-[n]4cccc1c... 0.000

#13 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]456(<-[cH]7ccc(-c8ncc[cH]->4[cH]->58)n... 0.000

#14 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c1nc2)c[cH]->34 0.000

#14 O=c1n2CCCCCNc3cc4c(nc[cH]5->[Ru+2](<-[cH]45)<-[n]1c(O)c(F)c2)c1ncccc31 0.000

#14 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]45(<-[cH]6cccnc6-c6c[cH]->4[cH]->5cn6)... 0.000

#14 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]456(<-[cH]7ccc(-c8c[cH]->4[cH]->5cn8)n... 0.000

#15 O=c1nc(O)c(F)cn1CCCCCNc1cc2c3nc[cH]4->[Ru+2](<-[cH]5ccnc3c15)<-[cH]24 0.000

#15 O=c1n2CCCCCNc3cc4cccnc4c4nc[cH]5->[Ru+2](<-[cH]5c34)<-[n]1c(O)c(F)c2 0.000

#15 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]45(<-[cH]6ccc(-c7ncc[cH]->4[cH]->57)nc... 0.000

#15 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]456(<-[cH]7ccnc(-c8ncc[cH]->4[cH]->58)... 0.000

#16 O=c1nc(O)c(F)cn1CCCCCNc1cc2c[cH]3->[Ru+2]4<-[cH]5cnc(c2nc3)c1[cH]->45 0.000

#16 O=c1nc([OH]->[Ru+2])c(F)cn1CCCCCNc1cc2cccnc2c2ncccc12 0.000

#16 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]45(<-[cH]6ccc(-c7c[cH]->4[cH]->5cn7)nc... 0.000

#16 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]456(<-[cH]7ccnc(-c8c[cH]->4[cH]->5cn8)... 0.000

#17 O=c1nc(O)c(F)cn1CCCCCNc1cc2cccnc2c2nc[cH](->[Ru+2])cc12 0.000

#17 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]4<-[cH]5cnc(c1[cH]->45)c23 0.000

#17 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]45(<-[cH]6ccnc(-c7ncc[cH]->4[cH]->57)c... 0.000

#17 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]4(<-[cH]5ccc(-c6ccccn6)nc5)(<-[n]5cccc... 0.000

#18 O=c1nc(O)c(F)cn1CCCCCNc1c2cccnc2c2ncccc2[cH]1->[Ru+2]1<-[cH]2cnc(-c3ccccn3)c[cH]... 0.000

#18 O=c1nc(O)c(F)cn1CCCCCNc1cc2c(nc[cH]3->[Ru+2]<-[cH]23)c2ncccc12 0.000

#18 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]45(<-[cH]6ccnc(-c7c[cH]->4[cH]->5cn7)c... 0.000

#18 O=c1nc(O)c(F)cn1CCCCCNc1cc2ccc[n]3->[Ru+2]4(<-[cH]5ccnc(-c6ccccn6)c5)(<-[n]5cccc... 0.000

#19 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c(c2)n1)c[cH]->34 0.000

#19 O=c1nc(O)c(F)cn1CCCCCNc1cc2c3nc[cH]4->[Ru+2](<-[cH]24)<-[n]2cccc1c32 0.000

#20 c1cnc2-c3c[cH]4->[Ru+2](<-[cH]2c1)<-[cH]4cn3 0.000

#20 O=c1nc(O)c(F)cn1CCCCCNc1cc2cccnc2c2nc[cH]3->[Ru+2]<-[cH]3c12 0.000

#21 c1c[cH]2->[Ru+2]3<-[cH]4ccnc(-c(c2)n1)[cH]->34 0.000

#21 O=c1nc(O)c(F)cn1CCCCCNc1c2c3nc[cH]4->[Ru+2](<-[cH]1c1cccnc31)<-[cH]24 0.000

#22 O=c1nc(O)c(F)cn1CCCCCNc1cc2cccnc2c2nc[cH]3->[Ru+2](<-[cH]4ccc(-c5ccccn5)nc4)<-[c... 0.000

#22 O=c1nc(O)c(F)cn1CCCCCNc1c2cccnc2c2ncccc2[cH]1->[Ru+2] 0.000

#23 O=c1nc(O)c(F)cn1CCCCCNc1cc2c(nc[cH]3->[Ru+2](<-[cH]4ccnc(-c5ccccn5)c4)<-[cH]23)c... 0.000

#23 O=c1nc(O)c(F)cn1CCCCCNc1cc2c3nc[cH]4->[Ru+2](<-[cH]5ccnc3c15)<-[cH]24 0.000

#24 O=c1nc(O)c(F)cn1CCCCCNc1cc2cccnc2c2nc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->3... 0.000

#24 O=c1nc(O)c(F)cn1CCCCCNc1cc2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1c5)<-[cH]24 0.000

#25 O=c1nc(O)c(F)cn1CCCCCNc1cc2cccnc2c2ncc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->... 0.000

#25 O=c1nc(O)c(F)cn1CCCCCNc1cc2c3ncc[cH]2->[Ru+2]2<-[cH]4cnc3c1[cH]->24 0.000

#26 O=c1nc(O)c(F)cn1CCCCCNc1cc2c(nc[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]23)c2n... 0.000

#26 O=c1nc(O)c(F)cn1CCCCCNc1cc2c[cH]3->[Ru+2]4<-[cH]5cnc(c2nc3)c1[cH]->45 0.000

#27 O=c1nc(O)c(F)cn1CCCCCNc1cc2cccnc2c2nc[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]... 0.000

#27 O=c1nc(O)c(F)cn1CCCCCNc1cc2c[cH](->[Ru+2])cnc2c2ncccc12 0.000

#28 c1ccc(-c2c[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)ccn2)nc1 0.000

#28 O=c1nc(O)c(F)cn1CCCCCNc1cc2cccnc2c2nc[cH](->[Ru+2])cc12 0.000

#29 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]3cn2)nc1 0.000

#29 O=c1nc(O)c(F)cn1CCCCCNc1cc2cccnc2c2ncc[cH](->[Ru+2])c12 0.000

#30 c1ccc(-c2nccc[cH]2->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)nc1 0.000

#30 O=c1nc(O)c(F)cn1CCCCCNc1cc2c(ncc[cH]2->[Ru+2])c2ncccc12 0.000

Sequential multi-lig (v2) — 324 candidates

Pred: {"N": 12}