ArgusLabを使用したタンパク質-リガンド複合体の結合自由エネルギー予測

概要

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In this study, we evaluated the accuracy of predicted binding free energies between proteins and ligands calculated by using software ArgusLab, which is one of freely available computational docking programs both for commercial and academic users. For the evaluation, experimentally determined protein-ligand binding affinities were used. The complexes include one of three proteins, adenosine deaminase, carboxypeptidase A and cathepsin K, as target proteins. Because these proteins are well-known drug targets, the tests can be suitable for practical use. Test sets were composed of 33 complexes. The results indicate that ArgusLab can predict binding free energies for all three types of drug targets, quantitatively. By using these results as reference, reliable docking calculations are expected to be carried out by ArgusLab.
東北薬科大学の論文