3D and 4D-QSAR of Dopamine Transporter Inhibitors (DAT) Using the LQTA-QSAR Approach
نویسندگان
چکیده
منابع مشابه
LQTA-QSAR: A New 4D-QSAR Methodology
A novel 4D-QSAR approach which makes use of the molecular dynamics (MD) trajectories and topology information retrieved from the GROMACS package is presented in this study. This new methodology, named LQTA-QSAR (LQTA, Laboratório de Quimiometria Teórica e Aplicada), has a module (LQTAgrid) that calculates intermolecular interaction energies at each grid point considering probes and all aligned ...
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ژورنال
عنوان ژورنال: Proceedings
سال: 2019
ISSN: 2504-3900
DOI: 10.3390/proceedings2019022112