Compare #334 — BiometalDB

{"N": 4}

Ground Truth

0.000

Single-lig

0.667

Sequential

+0.667

Δ Sequential

Single-ligand (v1) — 253 candidates

Pred: {"N": 2}

#2 c1cc2ccc3ccc[n]4->[Ru+2]<-[n](c1)c2c34 0.999

#2 c1cc2ccc3ccc[n]4->[Ru+2]<-[n](c1)c2c34 1.000

#2 c1cc2ccc3ccc[n]4->[Ru+2]5(<-[n](c1)c2c34)<-[n]1cccc2ccc3ccc[n]->5c3c21 0.220

#3 c1cc2ccc3ccc[n]4->[Ru+2]5(<-[n](c1)c2c34)<-[n]1cccc2ccc3ccc[n]->5c3c21 0.318

#3 [Ru+2]<-[n]1cccc2ccc3cccnc3c21 0.010

#3 C1=Nc2c(ccc3cccnc23)[CH]2[CH]1[Ru+2]21<-[n]2cccc3ccc4ccc[n]->1c4c32 0.030

#4 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[n]4cccc5ccc6ccc[n]->3c6c54)c12 0.039

#4 C1=Nc2c(ccc3cccnc23)[CH]2[Ru+2][CH]12 0.000

#4 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[n]4cccc5ccc6ccc[n]->3c6c54)c12 0.020

#5 [Ru+2]<-[n]1cccc2ccc3cccnc3c21 0.005

#5 c1cnc2c(c1)[cH]1->[Ru+2]3<-[cH]1c1ccc[n]->3c21 0.000

#5 c1cc2ccc3c4nc[cH]5->[Ru+2]6(<-[cH]35)(<-[n](c1)c24)<-[n]1cccc2ccc3ccc[n]->6c3c21 0.000

#6 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]<-[n]3cccc4ccc5cccnc5c43)c12 0.001

#6 c1cc2ccc3c4nc[cH]5->[Ru+2](<-[cH]35)<-[n](c1)c24 0.000

#6 c1cnc2c(c1)[cH]1->[Ru+2]34(<-[cH]1c1ccc[n]->3c21)<-[n]1cccc2ccc3ccc[n]->4c3c21 0.000

#7 C1=Nc2c(ccc3cccnc23)[CH]2[Ru+2][CH]12 0.000

#7 c1cnc2c3ncccc3[cH]3->[Ru+2]<-[cH]3c2c1 0.000

#7 c1cnc2c3ncccc3[cH]3->[Ru+2]4(<-[cH]3c2c1)<-[n]1cccc2ccc3ccc[n]->4c3c21 0.000

#8 c1cc2ccc3c4nc[cH]5->[Ru+2](<-[cH]35)<-[n](c1)c24 0.000

#8 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2]<-[cH]12 0.000

#8 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2]3(<-[cH]12)<-[n]1cccc2ccc4ccc[n]->3c4c21 0.000

#9 c1cnc2c(c1)[cH]1->[Ru+2]3<-[cH]1c1ccc[n]->3c21 0.000

#9 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](cc3[cH]->54)c2c1 0.000

#9 c1cnc2c(c1)c[cH](->[Ru+2]1<-[n]3cccc4ccc5ccc[n]->1c5c43)c1cccnc21 0.000

#10 c1cnc2c3ncccc3[cH]3->[Ru+2]<-[cH]3c2c1 0.000

#10 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](c2c1)[cH]->5c3c4 0.000

#10 c1cc2ccc3ccc[n]4->[Ru+2]56(<-[cH]7ccnc8c9nc[cH]->5[cH]->6c9ccc87)<-[n](c1)c2c34 0.000

#11 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2]<-[cH]12 0.000

#11 c1cc2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1c5)<-[cH]24 0.000

#11 c1cnc2c3nc[cH]4->[Ru+2]56(<-[cH](cc3[cH]->54)c2c1)<-[n]1cccc2ccc3ccc[n]->6c3c21 0.000

#12 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)c12 0.000

#12 c1c[cH]2->[Ru+2]3<-[cH]4cnc5c(n1)c2ccc5[cH]->34 0.000

#12 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[n]4cccc5ccc6ccc[n]->3c6c54)cnc12 0.000

#13 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2](<-[cH]12)<-[n]1cccc2ccc3cccnc3c21 0.000

#13 [Ru+2]<-[cH]1cnc2c(ccc3cccnc32)c1 0.000

#13 c1cnc2c(c1)ccc1c2ncc[cH]1->[Ru+2]1<-[n]2cccc3ccc4ccc[n]->1c4c32 0.000

#14 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](cc3[cH]->54)c2c1 0.000

#14 [Ru+2]<-[cH]1cc2cccnc2c2ncccc21 0.000

#14 c1cnc2c3nc[cH]4->[Ru+2]56(<-[cH](c2c1)[cH]->5c3c4)<-[n]1cccc2ccc3ccc[n]->6c3c21 0.000

#15 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](c2c1)[cH]->5c3c4 0.000

#15 [Ru+2]<-[cH]1ccnc2c3ncccc3ccc21 0.000

#15 c1cc2ccc3ccc[n]4->[Ru+2]56(<-[cH]7cnc8c(ccc9c8nc[cH]->5[cH]->69)c7)<-[n](c1)c2c3... 0.000

#16 c1cc2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1c5)<-[cH]24 0.000

#17 c1c[cH]2->[Ru+2]3<-[cH]4cnc5c(n1)c2ccc5[cH]->34 0.000

#18 c1cnc2c(c1)c[cH](->[Ru+2]1<-[cH]3c4cccnc4c4ncccc4[cH]->13)c1cccnc21 0.000

#19 [Ru+2]<-[cH]1cnc2c(ccc3cccnc32)c1 0.000

#20 [Ru+2]<-[cH]1cc2cccnc2c2ncccc21 0.000

#21 c1cnc2c(c1)ccc1c2ncc[cH]1->[Ru+2]1<-[cH]2c3cccnc3c3ncccc3[cH]->12 0.000

#22 c1cnc2c(c1)c[cH](->[Ru+2]1<-[cH]3cnc4c5ncccc5ccc4[cH]->13)c1cccnc21 0.000

#23 [Ru+2]<-[cH]1ccnc2c3ncccc3ccc21 0.000

#24 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)cnc12 0.000

#25 c1cnc2c(c1)ccc1c2ncc[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4ccc3[cH]->12 0.000

#26 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)cnc12 0.000

Sequential multi-lig (v2) — 253 candidates

Pred: {"N": 6}