Compare #203 — BiometalDB

{"N": 7}

Ground Truth

0.500

Single-lig

0.583

Sequential

+0.083

Δ Sequential

Single-ligand (v1) — 311 candidates

Pred: {"N": 2}

#2 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]<-[n]1c2c34 0.994

#2 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]<-[N]=3N2)cc1 1.000

#2 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]4(<-[N]=3N2)<-[n]2c(C)ccc3ccc5ccc(C)[n]->4c5c32)c... 0.690

#2 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]45(<-[N]=3N2)(<-[n]2c(C)ccc3ccc6ccc(C)[n]->4c6c32... 0.960

#3 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]5(<-[n]1c2c34)<-[n]1c(C)ccc2ccc3ccc(C)[n]->5c3c21 0.956

#3 COc1ccc(C2CC(c3cccc[n]3->[Ru+2])=NN2)cc1 0.000

#3 COc1ccc(C2CC3c4cccc[n]4->[Ru+2](<-[N]=3N2)<-[n]2c(C)ccc3ccc4ccc(C)nc4c32)cc1 0.230

#3 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]45(<-[N]=3N2)(<-[n]2c(C)ccc3ccc6ccc(C)[n]->4c6c32... 0.520

#4 Cc1ccc2ccc3ccc(C)[n](->[Ru+2]4<-[n]5c(C)ccc6ccc7ccc(C)[n]->4c7c65)c3c2n1 0.089

#4 COc1ccc(C2CC(c3ccccn3)=[N](->[Ru+2])N2)cc1 0.000

#4 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]4(<-[N]=3N2)<-[n]2c3c(ccc5ccc(C)nc53)cc[c]->42C)c... 0.130

#4 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]4(<-[N]=3N2)(<-[n]2c(C)ccc3ccc5ccc(C)nc5c32)<-[n]... 0.510

#5 COc1ccc(C2CC(c3cccc[n]3->[Ru+2]3(<-[n]4c(C)ccc5ccc6ccc(C)nc6c54)<-[n]4c(C)ccc5cc... 0.042

#5 COc1ccc(C2CC(c3ccccn3)=NN2)[cH]2->[Ru+2]<-[cH]12 0.000

#5 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]45(<-[cH]6c7ccc(C)nc7c7c(ccc(C)[n]->47)[cH]->56)<... 0.020

#5 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]456(<-[cH]7c8ccc(C)nc8c8c(ccc(C)[n]->48)[cH]->57)... 0.500

#6 COc1ccc(C2CC(c3cccc[n]3->[Ru+2]3<-[n]4c(C)ccc5ccc6ccc(C)[n]->3c6c54)=NN2)cc1 0.007

#6 COc1ccc(C2CC(c3ncc[cH]4->[Ru+2]<-[cH]34)=NN2)cc1 0.000

#6 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]45(<-[cH]6c(C)nc7c(ccc8ccc(C)[n]->4c87)[cH]->56)<... 0.010

#6 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]456(<-[cH]7c(C)nc8c(ccc9ccc(C)[n]->4c98)[cH]->57)... 0.480

#7 Cc1ccc2ccc3ccc(C)[n](->[Ru+2]<-[n]4c(C)ccc5ccc6ccc(C)nc6c54)c3c2n1 0.002

#7 COc1ccc(C2CC(c3c[cH]4->[Ru+2]<-[cH]4cn3)=NN2)cc1 0.000

#7 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]4(<-[cH]5c6ccc(C)nc6c6nc(C)ccc6[cH]->45)<-[N]=3N2... 0.000

#7 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]45(<-[cH]6c(C)nc7c8nc(C)ccc8ccc7[cH]->46)(<-[N]=3... 0.220

#8 Cc1ccc2c(n1)c1c3ccc(C)[n]1->[Ru+2]1<-[cH]2[cH]->13 0.000

#8 COc1ccc(C2CC([c]34->[Ru+2]<-[n]3cccc4)=NN2)cc1 0.000

#8 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]4(<-[cH]5c(C)nc6c7nc(C)ccc7ccc6[cH]->45)<-[N]=3N2... 0.000

#8 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]45(<-[cH]6c7ccc(C)nc7c7nc(C)ccc7[cH]->46)(<-[N]=3... 0.130

#9 COc1ccc(C2CC(c3ccccn3)=[N](->[Ru+2]<-[n]3c(C)ccc4ccc5ccc(C)nc5c43)N2)cc1 0.000

#9 COc1ccc(C2CC(c3nc[cH]4->[Ru+]5<-[cH]3[cH]->54)=NN2)cc1 0.000

#9 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]45(<-[cH]6cc7c(nc(C)[cH]->4[cH]->57)c4nc(C)ccc46)... 0.000

#9 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]456(<-[cH]7cc8ccc9c(nc(C)[cH]->4[cH]->59)c8nc7C)(... 0.040

#10 Cc1ccc2ccc3c(nc(C)[cH]4->[Ru+2]<-[cH]34)c2n1 0.000

#10 COc1ccc2C3CC(c4cccc[n]4->[Ru+2]4<-[cH]1[cH]->42)=NN3 0.000

#10 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]45(<-[cH]6cc(C)nc7c8nc(C)[cH]->4[cH]->5c8ccc76)<-... 0.000

#10 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]456(<-[cH]7cc8c(nc7C)c7nc(C)ccc7[cH]->4[cH]->58)(... 0.010

#11 COc1ccc2C3CC(c4cccc[n]4->[Ru+2]4<-[cH]1[cH]->42)=NN3 0.000

#11 COc1ccc(C2CC(C3=C[CH]4[Ru+2][CH]4C=N3)=NN2)cc1 0.000

#11 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]45(<-[cH]6cc7c(nc6C)c6nc(C)ccc6[cH]->4[cH]->57)<-... 0.000

#11 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]456(<-[cH]7cc8c(nc(C)[cH]->4[cH]->58)c4nc(C)ccc47... 0.000

#12 COc1ccc(C2CC(c3ncc[cH]4->[Ru+2](<-[cH]34)<-[n]3c(C)ccc4ccc5ccc(C)nc5c43)=NN2)cc1 0.000

#12 COc1ccc(C2CC(c3cc[cH](->[Ru+2])cn3)=NN2)cc1 0.000

#12 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]45(<-[cH]6cc7ccc8c(nc(C)[cH]->4[cH]->58)c7nc6C)<-... 0.000

#12 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]456(<-[cH]7cc(C)nc8c9nc(C)[cH]->4[cH]->5c9ccc87)(... 0.000

#13 Cc1ccc2c(n1)c1nc(C)[cH]3->[Ru+2]4<-[cH]2cc1[cH]->43 0.000

#13 COc1ccc(C2CC(c3nccc[cH]3->[Ru+2])=NN2)cc1 0.000

#13 COc1ccc(C2CC3c4cccc[n]4->[Ru+2](<-[cH]4cc5ccc(C)nc5c5nc(C)ccc54)<-[N]=3N2)cc1 0.000

#13 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]4(<-[cH]5cc(C)nc6c7nc(C)ccc7ccc65)(<-[N]=3N2)<-[n... 0.000

#14 Cc1c[cH]2->[Ru+2]3<-[cH]4c(C)nc5c(n1)c2ccc5[cH]->34 0.000

#14 COc1ccc2C3CC(c4c[cH]5->[Ru+2](<-[cH]1c2)<-[cH]5cn4)=NN3 0.000

#14 COc1ccc(C2CC3c4cccc[n]4->[Ru+2](<-[cH]4cc5ccc6ccc(C)nc6c5nc4C)<-[N]=3N2)cc1 0.000

#14 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]4(<-[cH]5cc6ccc(C)nc6c6nc(C)ccc65)(<-[N]=3N2)<-[n... 0.000

#15 Cc1ccc2c(n1)c1nc(C)[cH]3->[Ru+2]4<-[cH]2[cH]->4c1c3 0.000

#15 COc1ccc2C3CC(c4ncc[cH]5->[Ru+2](<-[cH]1c2)<-[cH]45)=NN3 0.000

#15 COc1ccc(C2CC3c4cccc[n]4->[Ru+2](<-[cH]4cc(C)nc5c6nc(C)ccc6ccc54)<-[N]=3N2)cc1 0.000

#15 COc1ccc(C2CC3c4cccc[n]4->[Ru+2]4(<-[cH]5cc6ccc7ccc(C)nc7c6nc5C)(<-[N]=3N2)<-[n]2... 0.000

#16 COc1ccc(C2CC(c3cc[cH](->[Ru+2])cn3)=NN2)cc1 0.000

#16 COc1ccc2C3CC(c4cc[cH](->[Ru+2]5<-[cH]1[cH]->52)cn4)=NN3 0.000

#17 Cc1ccc2c[cH](->[Ru+2]3<-[cH]4c(C)nc5c6nc(C)ccc6ccc5[cH]->34)c3ccc(C)nc3c2n1 0.000

#17 COc1ccc(C2CC(c3ccccn3)=NN2)c[cH]1->[Ru+2] 0.000

#18 Cc1ccc2ccc3c[cH](->[Ru+2]4<-[cH]5c6ccc(C)nc6c6nc(C)ccc6[cH]->45)c(C)nc3c2n1 0.000

#18 COc1ccc2C3CC(c4nccc[cH]4->[Ru+2]4<-[cH]1[cH]->42)=NN3 0.000

#19 COc1ccc(C2CC(c3ccccn3)=NN2)c[cH]1->[Ru+2] 0.000

#19 COc1ccc2C3CC(c4c[cH](->[Ru+2]5<-[cH]1[cH]->52)ccn4)=NN3 0.000

#20 Cc1ccc2ccc3c(nc(C)c[cH]3->[Ru+2])c2n1 0.000

#20 COc1ccc2C3CC(c4c[cH]5->[Ru+2](<-[cH]2c1)<-[cH]5cn4)=NN3 0.000

#21 COc1ccc2C3CC(c4cc[cH](->[Ru+2]5<-[cH]1[cH]->52)cn4)=NN3 0.000

#21 COc1ccc2C3CC(c4ncc[cH]5->[Ru+2](<-[cH]2c1)<-[cH]45)=NN3 0.000

#22 COc1ccc(C2CC(c3c[cH](->[Ru+2]4<-[cH]5c6ccc(C)nc6c6nc(C)ccc6[cH]->45)ccn3)=NN2)cc... 0.000

#22 COc1ccc(C2CC(c3ccccn3)=NN2)[cH](->[Ru+2])c1 0.000

#23 COc1ccc(C2CC(c3c[cH](->[Ru+2])ccn3)=NN2)cc1 0.000

#24 COc1ccc2C3CC(c4c[cH](->[Ru+2]5<-[cH]1[cH]->52)ccn4)=NN3 0.000

#25 COc1ccc2C3CC(c4c[cH]5->[Ru+2](<-[cH]2c1)<-[cH]5cn4)=NN3 0.000

#26 COc1ccc(C2CC(c3ncc[cH]4->[Ru+2](<-[cH]5cc6ccc(C)nc6c6nc(C)ccc65)<-[cH]34)=NN2)cc... 0.000

#27 COc1ccc(C2CC(c3c[cH]4->[Ru+2](<-[cH]5cc(C)nc6c7nc(C)ccc7ccc65)<-[cH]4cn3)=NN2)cc... 0.000

#28 COc1ccc(C2CC(c3ncc[cH]4->[Ru+2](<-[cH]5cc(C)nc6c7nc(C)ccc7ccc65)<-[cH]34)=NN2)cc... 0.000

#29 COc1ccc(C2CC(c3ccccn3)=NN2)[cH]2->[Ru+2](<-[cH]3cc4ccc5ccc(C)nc5c4nc3C)<-[cH]12 0.000

#30 COc1ccc(C2CC(c3c[cH]4->[Ru+2](<-[cH]5cc6ccc7ccc(C)nc7c6nc5C)<-[cH]4cn3)=NN2)cc1 0.000

Sequential multi-lig (v2) — 311 candidates

Pred: {"N": 12}