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	<title>small molecule Archives - Pharmacelera | Pushing the limits of computational chemistry</title>
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	<title>small molecule Archives - Pharmacelera | Pushing the limits of computational chemistry</title>
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		<title>Multi-reference strategy</title>
		<link>https://pharmacelera.com/blog/science/multi-reference-strategy/</link>
		
		<dc:creator><![CDATA[Enric Gibert]]></dc:creator>
		<pubDate>Mon, 03 Apr 2017 16:22:12 +0000</pubDate>
				<category><![CDATA[Science]]></category>
		<category><![CDATA[computational chemistry]]></category>
		<category><![CDATA[drug discovery]]></category>
		<category><![CDATA[small molecule]]></category>
		<category><![CDATA[Virtual screening]]></category>
		<guid isPermaLink="false">https://www.pharmacelera.com/?p=3190</guid>

					<description><![CDATA[<p>This image shows a successful small-molecule alignment using a multi-reference strategy on a set of D2/D4 inhibitors. As it can be observed, [&#8230;]</p>
<p>The post <a href="https://pharmacelera.com/blog/science/multi-reference-strategy/">Multi-reference strategy</a> appeared first on <a href="https://pharmacelera.com">Pharmacelera | Pushing the limits of computational chemistry</a>.</p>
]]></description>
										<content:encoded><![CDATA[<p>This image shows a <strong>successful small-molecule</strong> <strong>alignment</strong> using a<strong> multi-reference strategy</strong> on a set of <strong>D2/D4 inhibitors</strong>.</p>
<p><img fetchpriority="high" decoding="async" class="size-medium aligncenter" src="http://image-store.slidesharecdn.com/38fc4fe8-ec6c-4282-83f4-da9ab06976ff-large.png" width="1024" height="683" /></p>
<p>As it can be observed, using two references on a set of 41 D2/D4 inhibitors with different chemical structures, <strong>the number of compounds properly superposed significantly increases (Fig. C and F)</strong> in comparison to the results obtained using a single reference approach (Fig. A, B and D, E).</p>
<p>This example was obtained with <a href="https://pharmacelera.com/pharmscreen/">PharmScreen</a> that uses <strong>interaction fields based on the molecular hydrophobic properties</strong>.</p>
<p>The post <a href="https://pharmacelera.com/blog/science/multi-reference-strategy/">Multi-reference strategy</a> appeared first on <a href="https://pharmacelera.com">Pharmacelera | Pushing the limits of computational chemistry</a>.</p>
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