Compare #783 — BiometalDB

{"N": 6}

Ground Truth

0.000

Single-lig

0.400

Sequential

+0.400

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 5}

#2 O=S1(=O)CCN(c2ccc(-c3[nH]c4c5ccc[n]6->[Ru+2]78(<-[n]9ccc(-c%10ccccc%10)c%10ccc%1... 0.122

#3 O=S1(=O)CCN(c2ccc(-c3nc4c5ccc[n]6->[Ru+2]7(<-[n]8ccc(-c9ccccc9)c9ccc%10c(-c%11cc... 0.060

#4 O=S1(=O)CCN(c2ccc(-c3[nH]c4c5cccnc5c5ncccc5c4[n]3->[Ru+2])cc2)CC1 0.006

#5 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]<-[n]4ccc(-c5ccccc5)c5ccc6c(-c7ccc... 0.000

#6 O=S1(=O)CCN(c2ccc(-c3nc4c([nH]3)c3ccc[n]5->[Ru+2]6<-[cH]7cnc(c4[cH]->67)c35)cc2)... 0.000

#7 O=S1(=O)CCN(c2ccc(-c3[nH]c4c5cccnc5c5nc[cH]6->[Ru+2]7<-[cH]6c5c4[n]->73)cc2)CC1 0.000

#8 O=S1(=O)CCN(c2ccc(-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]5<-[cH]6c7c(-c8ccccc8)ccnc7c7... 0.000

#9 c1ccc(-c2ccnc3c4nccc(-c5ccccc5)c4[cH]4->[Ru+2]<-[cH]4c23)cc1 0.000

#10 c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[n](->[Ru+2]4<-[cH]5c6c(-c7ccccc7)ccnc6c6nccc(... 0.000

#11 c1ccc(-c2ccnc3c4nccc5-c6ccc[cH]7->[Ru+2](<-[cH](cc54)c23)<-[cH]67)cc1 0.000

#12 c1ccc(-c2c3ccc4c5-c6ccc[cH]7->[Ru+2](<-[cH]2cnc3c4ncc5)<-[cH]67)cc1 0.000

#13 O=S1(=O)CCN(c2ccc3-c4nc5c6cccnc6c6nc[cH]7->[Ru+2](<-[cH]2c3)<-[cH]7c6c5[nH]4)CC1 0.000

#14 C1=C[CH]2[CH]3C(=C1)c1ccnc4c1ccc1c(ccnc14)C1=CC=C[CH]4[CH]1[Ru+2]243 0.000

#15 c1ccc(-c2ccnc3c2ccc2c4-c5ccc[cH]6->[Ru+2](<-[cH]4cnc23)<-[cH]56)cc1 0.000

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

#17 c1ccc(-c2ccnc3c4nccc5-c6cc[cH](->[Ru+2]7<-[cH](c23)[cH]->7c54)cc6)cc1 0.000

#18 c1cc2-c3ccnc4c3ccc3c(-c5cc[cH]6->[Ru+2](<-[cH](c1)c2)<-[cH]6c5)ccnc34 0.000

#19 [Ru+2]<-[cH]1cc2c(-c3ccccc3)ccnc2c2nccc(-c3ccccc3)c21 0.000

#20 O=S1(=O)CCN(c2ccc(-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]7cnc8c(ccc9c(-c%10ccccc%... 0.000

#21 O=S1(=O)CCN(c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)[cH]3->[Ru+2](<-[cH]4ccccc4-c4cc... 0.000

#22 O=S1(=O)CCN(c2ccc3-c4nc5c6c[cH](->[Ru+2]7<-[cH]3[cH]->72)cnc6c2ncccc2c5[nH]4)CC1 0.000

#23 O=S1(=O)CCN(c2ccc(-c3nc4c([nH]3)c3cccnc3c3ncc[cH](->[Ru+2]5<-[cH]6cccc(-c7ccnc8c... 0.000

#24 O=S1(=O)CCN(c2ccc(-c3nc4c([nH]3)c3cccnc3c3ncc[cH](->[Ru+2])c34)cc2)CC1 0.000

#25 c1ccc(-c2ccnc3c2ccc2c(-c4cc[cH](->[Ru+2]5<-[cH]6c7c(-c8ccccc8)ccnc7c7nccc(-c8ccc... 0.000

#26 O=S1(=O)CCN(c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)[cH](->[Ru+2]3<-[cH]4cccc(-c5ccn... 0.000

#27 O=S1(=O)CCN(c2ccc(-c3nc4c5c[cH](->[Ru+2]6<-[cH]7ccc(-c8ccnc9c8ccc8c(-c%10ccccc%1... 0.000

#28 C1=C[CH]2[CH](C(c3ccnc4c3ccc3c(-c5ccccc5)ccnc34)=C1)[Ru+2]21[CH]2C=CC=C(c3ccnc4c... 0.000

#29 C1=C[CH]2[CH](C(c3ccnc4c3ccc3c(-c5ccccc5)ccnc34)=C1)[Ru+2]21[CH]2C=CC(c3ccnc4c3c... 0.000

#30 O=S1(=O)CCN(c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)[cH](->[Ru+2]3<-[cH]4ccc(-c5ccnc... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 15}