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David Koes edited begin_table_begin_tabular_c__.tex
over 8 years ago
Commit id: 9ef0aa5b3a4437f223db75aea2c2571707a4f7e2
deletions | additions
diff --git a/begin_table_begin_tabular_c__.tex b/begin_table_begin_tabular_c__.tex
index 5408359..052669f 100644
--- a/begin_table_begin_tabular_c__.tex
+++ b/begin_table_begin_tabular_c__.tex
...
\begin{tabular}{ c c c c }
Fragment & SMARTSExpression & #Actives & #Decoys \\ \hline
Cathg1 & c1ccccc1[R] & 15 & 8186\\
Cathg2 & c1ccccc1[C]
& 21 & 7600 \\
Cathg3 & c1ccccc1[!H]
\\ & 24 & 12847\\
Cathg4 & a1aaaaa1[!H]
\\
Cathg5 &
c1ccccc1[C] \\ 24 & 13897\\
Eralphapot1 & c1ccccc1O
& 15 & \\
Eralphapot2 & c1ccccc1[!H]
& 29 & \\
Eralphapot3 & a1aaaaa1[!H]
\\ & 30 &\\
Eralpha1 & c1ccccc1O
& 6 & \\
Eralpha2 & c1ccccc1N
\\ & 14 &\\
Eralpha3 & c1ccccc1[!H]
& 22 & \\
Eralpha4 & a1aaaaa1[!H]
\\ & 26 &\\
Erbeta1 & c1ccccc1O
& 4 & \\
Erbeta2 & c1ccccc1N
& 9 & \\
Erbeta3 & c1ccccc1[!H]
& 23 & \\
Erbeta4 & a1aaaaa1[!H]
& 24 & \\
Fak1 & c1[c,n]cccn1
& \\
Fak2 & c1cccc([!H])c1 \\
Fak3 & a1a([!H])aaaa1 \\
Fak4 & n1[c,n][c,n]cc1 \\
Fxia1 &
a1aan1 a1aaan1 & 17 & \\
Fxia2 & c1[c,n]cc[c,s]1
& 13 & \\
Fxia3 & c1[c,n]cc([!H])[c,s,o]1
\\ & 18 &\\
Fxia4 & a1aaaa1[!H]
\\ & 24 &\\
Hivrt1 & a1aaan1
\\ & 18 &\\
Hivrt2 & c1aacn1
\\ & 17 &\\
Hivrt3 & c1aac([!H])n1
\\ & 16 &\\
Hivrt4 & a1aaaa1[!H]
& 18 \\
Hivrt5 & c1ccccc1[Cl,O]
& 15 \\
Hsp901 & c1ccccc1O
& 22 & \\
Hsp902 & c1ccccc1[!H]
& 27 & \\
Hsp903 & a1aaaaa1[!H]
\\ & 27 &\\
Pka1 & c1[c,n]cccn1
\\ & 25 &\\
Pka2 & a1ncccn1
\\ & 15 &\\
Pka3 & a1([!H])ncccn1
\\ & 4 &\\
Pka4 & c1[c,n]c([!H])ccn1
\\ & 23 &\\
Rho1 & c1[c,n]cccn1
& \\
Rho2 & c1[c,n]c([!H])ccn1 \\
\end{tabular}
\caption{SMARTS expressions for anchor fragments evaluated in each MUV benchmark shown with the number of active and decoy compounds from the benchmark that contain that fragment.
Every MUV benchmark starts with 30 active compounds and 15000 decoys.
}
\end{table}