Compare #6131 — BiometalDB

{"N": 3, "O": 3}

Ground Truth

0.000

Single-lig

0.333

Sequential

+0.333

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 2}

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

#3 CCCCCCCCCCCCOc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[n]8cccc9ccc%10ccc[n]->6c%10c98)<-[n]... 0.070

#4 CCCCCCCCCCCCOc1cc2nc3c4ccc[n]5->[Ru+2]6<-[n]7cccc(c7c45)c3[n]->6c2cc1OCCCCCCCCCC... 0.032

#5 CCCCCCCCCCCCOc1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc8ccc9cccnc9c87)<-[n]7cccc(c7c4... 0.003

#6 CCCCCCCCCCCCOc1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc8ccc9cccnc9c87)(<-[n]7cccc8ccc... 0.001

#7 CCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCC)[n]1->[Ru+2](<-[n]3cccc4ccc5cccnc5c43)<-[n]... 0.001

#8 CCCCCCCCCCCCOc1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]<-[n]4cccc5ccc6cccnc6c54)c3nc2cc... 0.000

#9 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]<-[n]3cccc4ccc5cccnc5c43)c12 0.000

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

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

#12 CCCCCCCCCCCCOc1cc2nc3c4c(c5ncccc5c3nc2cc1OCCCCCCCCCCCC)N=C[CH]1[Ru+2][CH]41 0.000

#13 CCCCCCCCCCCCOc1cc2nc3c4cccnc4c4c5ccc[n]4->[Ru+2](<-[n]4cccc6ccc7cccnc7c64)<-[n](... 0.000

#14 CCCCCCCCCCCCOc1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]4<-[cH]5c6cccnc6c6ncccc6[cH]->45... 0.000

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

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

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

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

#19 CCCCCCCCCCCCOc1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH](c1OCCCCCCCCCCCC)c2nc3c4[cH... 0.000

#20 CCCCCCCCCCCCOc1cc2nc3c(nc2cc1OCCCCCCCCCCCC)c1c2nc[cH]4->[Ru+2](<-[cH]5ccnc2c35)<... 0.000

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

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

#23 CCCCCCCCCCCCOc1cc2nc3c4cccnc4c4nc[cH](->[Ru+2])cc4c3nc2cc1OCCCCCCCCCCCC 0.000

#24 CCCCCCCCCCCCOc1cc2nc3c4cccnc4c4ncccc4c3nc2[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5ccc4[... 0.000

#25 CCCCCCCCCCCCOc1cc2nc3c4cccnc4c4ncc[cH](->[Ru+2]5<-[cH]6c7cccnc7c7ncccc7[cH]->56)... 0.000

#26 CCCCCCCCCCCCOc1cc2nc3c4cccnc4c4nc[cH](->[Ru+2]5<-[cH]6c7cccnc7c7ncccc7[cH]->56)c... 0.000

#27 CCCCCCCCCCCCOc1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2](<-[cH]6cc7cccnc7c7ncccc76)<-[cH]5... 0.000

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

#29 CCCCCCCCCCCCOc1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2](<-[cH]6ccnc7c8ncccc8ccc76)<-[cH]5... 0.000

Sequential multi-lig (v2) — 252 candidates