deletions | additions       diff --git a/subsection_Dataset_The_specific_modality__.tex b/subsection_Dataset_The_specific_modality__.tex  index 84acd63..72062e6 100644  --- a/subsection_Dataset_The_specific_modality__.tex  +++ b/subsection_Dataset_The_specific_modality__.tex 
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Of the 17 targets in the MUV dataset, we identified 10 that had a receptor-ligand structure in the Protein Data Bank (PDB) where the ligand had sub-$\mu$M affinity. The interaction diagrams of these structures are shown in Figure~\ref{targets}. For each of these structures we identified interacting fragments that could potentially serve as anchor fragments. For each target we consider a variety of fragments in order to evaluate the sensitivity of the approach to the choice of fragment. We selected relatively generic functional groups (at most \textbf{X} atoms) that were sufficiently common among both the actives and decoys to yield meaningful results and that were clearly forming interactions with the receptor.  \textbf{Need table of fragments here} \textbf Fragment SMARTS  Cathg1 c1ccccc1[R]  Cathg2 c1ccccc1[C]  Cathg3 c1ccccc1[!H]  Cathg4 a1aaaaa1[!H]  Cathg5 c1ccccc1[C]  Eralpha_pot1 c1ccccc1O  Eralpha_pot2 c1ccccc1[!H]  Eralpha_pot3 a1aaaaa1[!H]  Eralpha1 c1ccccc1O  Eralpha2 c1ccccc1N  Eralpha3 c1ccccc1[!H]  Eralpha4 a1aaaaa1[!H]  Erbeta1 c1ccccc1O  Erbeta2 c1ccccc1N  Erbeta3 c1ccccc1[!H]  Erbeta4 a1aaaaa1[!H]  Fak1 c1[c,n]cccn1  Fak2 c1cccc([!H])c1  Fak3 a1a([!H])aaaa1  Fak4 n1[c,n][c,n]cc1  Fxia1 a1aaan1  Fxia2 c1[c,n]cc[c,s]1  Fxia3 c1[c,n]cc([!H])[c,s,o]1  Fxia4 a1aaaa1[!H]  Hivrt1 a1aaan1  Hivrt2 c1aacn1  Hivrt3 c1aac([!H])n1  Hivrt4 a1aaaa1[!H]  Hivrt5 c1ccccc1[Cl,O]  Hsp901 c1ccccc1O  Hsp902 c1ccccc1[!H]  Hsp903 a1aaaaa1[!H]  Pka1 c1[c,n]cccn1  Pka2 a1ncccn1  Pka3 a1([!H])ncccn1  Pka4 c1[c,n]c([!H])ccn1  Rho1 c1[c,n]cccn1  Rho2 c1[c,n]c([!H])ccn1