*<p>Not calculated.</p>†<p>For calculation of the free energy of the receptor, the apo-type structure was used.</p
AbstractThe prediction of absolute ligand-receptor binding affinities is essential in a wide range o...
<p>The top figure shows the variation of the Pearson correlation coefficient (R), computed between t...
Abstract Free energy calculations to predict binding ability of molecules to receptors are a main su...
*<p>For calculation of the free energy of the receptor, the apo-type structure was used.</p
<p>(<b>a</b>) Plots of correlation coefficients between experimental and calculated binding affiniti...
AbstractThe conformation adopted by a ligand on binding to a receptor may differ from its lowest-ene...
<p>(A) Starting structure used for the FEP simulations, with explicit representation of residues sub...
<p>Correlation of binding free energies with inhibitory activities for UA and its analogues.</p
a<p>The experimental values are derived from <i>K</i><sub>i</sub> values <a href="http://www.ploscom...
<p>The parameter for phosphorylation () is inversely correlated to the total receptor concentration ...
<p><b>Copyright information:</b></p><p>Taken from "Quantitative evaluation of protein–DNA interactio...
<p>Best scoring results for docking of true, foreign and non-binders to apo (first row), 5 morphing ...
The key objectives of computational structure-based drug design include the prediction of the protei...
<p><b>Copyright information:</b></p><p>Taken from "Identification of DNA-binding protein target sequ...
<p>The correlation coefficient () is 0.862 (statistical significance ). The predicted affinities are...
AbstractThe prediction of absolute ligand-receptor binding affinities is essential in a wide range o...
<p>The top figure shows the variation of the Pearson correlation coefficient (R), computed between t...
Abstract Free energy calculations to predict binding ability of molecules to receptors are a main su...
*<p>For calculation of the free energy of the receptor, the apo-type structure was used.</p
<p>(<b>a</b>) Plots of correlation coefficients between experimental and calculated binding affiniti...
AbstractThe conformation adopted by a ligand on binding to a receptor may differ from its lowest-ene...
<p>(A) Starting structure used for the FEP simulations, with explicit representation of residues sub...
<p>Correlation of binding free energies with inhibitory activities for UA and its analogues.</p
a<p>The experimental values are derived from <i>K</i><sub>i</sub> values <a href="http://www.ploscom...
<p>The parameter for phosphorylation () is inversely correlated to the total receptor concentration ...
<p><b>Copyright information:</b></p><p>Taken from "Quantitative evaluation of protein–DNA interactio...
<p>Best scoring results for docking of true, foreign and non-binders to apo (first row), 5 morphing ...
The key objectives of computational structure-based drug design include the prediction of the protei...
<p><b>Copyright information:</b></p><p>Taken from "Identification of DNA-binding protein target sequ...
<p>The correlation coefficient () is 0.862 (statistical significance ). The predicted affinities are...
AbstractThe prediction of absolute ligand-receptor binding affinities is essential in a wide range o...
<p>The top figure shows the variation of the Pearson correlation coefficient (R), computed between t...
Abstract Free energy calculations to predict binding ability of molecules to receptors are a main su...
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