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<p>Hello,<br>
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<p>I have a protein of interest that I need to perform molecular docking on by multiple ligands (~1000,000).<br>
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<p>The protein is in PDB file format, while ligands are in a SDF file format.<br>
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<p>Initially, the ligands were divided into multiple SDF files (mini) for hardware sake. </p>
<p>Then, a python script was developed to handle the docking of each mini SDF file against the protein of interest.<br>
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<p><br>
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<p>This works nicely, however docking scores (tables) have no ligands IDs associated to distinguish each score.<br>
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<p>So, basically I have scoring tables without any key IDs!!<br>
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<p><br>
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<p>Kindly, I want to know if you have encountered the same problem and what approach you took to solve this.</p>
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<p> <br>
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<div style="font-size:16px; margin-top:0px; margin-bottom:0px"><font face="Calibri,Arial,Helvetica,sans-serif" size="4"><span style="font-size:16px"><font face="DaunPenh,sans-serif"><span style="font-size:20pt"><b><font size="3">Thanks,</font></b></span></font></span></font></div>
<div style="font-size:16px; margin-top:0px; margin-bottom:0px"><font face="Calibri,Arial,Helvetica,sans-serif" size="2"><span style="font-size:16px"><font face="Calibri,sans-serif" color="#282828" size="2"><span style="font-size:14.67px">______________________________</span></font><br>
<font face="Calibri,sans-serif" color="#4BA524"><b>Turki Sobahy</b></font><br>
<font face="Calibri,sans-serif" color="#282828" size="2"><span style="font-size:11pt"><b>Research Associate</b></span></font><font face="Calibri,sans-serif" color="#282828" size="2"><span style="font-size:11pt"><br>
</span></font><font face="Calibri,sans-serif" color="#282828" size="2"><span style="font-size:11pt"><b>Research Center (J-04)</b></span></font><font face="Calibri,sans-serif" color="#282828" size="2"><span style="font-size:11pt"><br>
</span></font><font face="Calibri,sans-serif" color="#282828" size="2"><span style="font-size:11pt"><b>King Faisal Specialist Hospital</b></span></font><font face="Calibri,sans-serif" color="#282828" size="2"><span style="font-size:11pt"><br>
</span></font><font face="Calibri,sans-serif" color="#282828" size="2"><span style="font-size:11pt"><b>& Research Center (Gen.Org.)-Jeddah Branch </b></span></font><font face="Calibri,sans-serif" color="#282828" size="2"><span style="font-size:11pt"><br>
</span></font><font face="Calibri,sans-serif" color="#282828" size="2"><span style="font-size:11pt"><b><i>PO Box 40047, Jeddah 21499, Saudi Arabia</i></b></span></font><font face="Calibri,sans-serif" color="#282828" size="2"><span style="font-size:11pt"><i><br>
</i></span></font><font face="Calibri,sans-serif" color="#282828" size="2"><span style="font-size:11pt"><b><i>Tel# +966 667 7777 ext. 66736| MCD# 40716</i></b></span></font></span></font></div>
<div style="font-size:16px; margin-top:0px; margin-bottom:0px"><font face="Calibri,Arial,Helvetica,sans-serif" size="2"><span style="font-size:16px"><font face="Calibri,sans-serif" color="#282828" size="2"><span style="font-size:11pt"><b><i>Mobile# +966 505837027<br>
</i></b></span></font><font face="Calibri,sans-serif" color="#282828" size="2"><span style="font-size:11pt"><b>email </b></span></font><font face="Calibri,sans-serif" color="#006FC9" size="2"><span style="font-size:11pt"><b><u>tsobahy</u></b></span></font><a target="_blank" href="mailto:ESan-Diego@kfshrc.edu.sa" tabindex="0" id="NoLP"><font face="Calibri,sans-serif" color="#006FC9" size="2"><span style="font-size:11pt"><b>@kfshrc.edu.sa</b></span></font></a></span></font></div>
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