Can I read The effect of different electrostatic potentials on docking accuracy: A case study using DOCK5.4 on EtoBox?

The effect of different electrostatic potentials on docking accuracy: A case study using DOCK5.4 by Keng-Chang Tsai; Sheng-Hung Wang; Nai-Wan Hsiao; Minyong Li; Binghe Wang is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.

What is The effect of different electrostatic potentials on docking accuracy: A case study using DOCK5.4 about?

As a commonly used structure-based approach for virtual screening, molecular design and lead optimization, molecular docking can search the preferred orientation and conformation of a ligand for its optimal binding to a receptor or enzyme active site. In doing so, selecting an appropriate method to calculate the electrostatic potentials is critical. In the current report, nine different semi-empirical and empirical methods, including AM1, AM1-BCC, Del-Re, MMFF, Gasteiger, Hückel, Gasteiger-Hückel, Pullman and formal charges were investigated for their performance on the prediction of docking poses using the DOCK5.4 program. The results demonstrated that the AM1-BCC charges had the highest success rate.

Who reads The effect of different electrostatic potentials on docking accuracy: A case study using DOCK5.4?

Author

Keng-Chang Tsai; Sheng-Hung Wang; Nai-Wan Hsiao; Minyong Li; Binghe Wang

Publisher

Elsevier Science; Elsevier ; Elsevier Ltd.; Elsevier BV (ISSN 0960-894X)

Published

2008

Language

EN

Field

Biochemistry, Genetics and Molecular Biology (Life Sciences)