Affiliation:
1. College of Chemistry and Chemical Engineering; Shaanxi University of Science and Technology; Xi'an 710021 China
2. Department of Pharmaceutical Sciences, College of Pharmacy; Howard University; Washington District of Columbia 20059 USA
Funder
Natural Science Foundation of Shaanxi Province of China
National Natural Science Funds of China
Graduate Innovation Fund of Shaanxi University of Science and Technology
Subject
Applied Mathematics,Analytical Chemistry
Cited by
18 articles.
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1. Development of novel monoamine oxidase B (MAO-B) inhibitors by combined application of docking-based alignment, 3D-QSAR, ADMET prediction, molecular dynamics simulation, and MM_GBSA binding free energy;Journal of Biomolecular Structure and Dynamics;2022-05-05
2. Computational investigation of unsaturated ketone derivatives as MAO-B inhibitors by using QSAR, ADME/Tox, molecular docking, and molecular dynamics simulations;Turkish Journal of Chemistry;2022-01-01
3. In silico Prediction of Novel SARS-CoV 3CL pro Inhibitors: a Combination of 3D-QSAR, Molecular Docking, ADMET Prediction, and Molecular Dynamics Simulation;Biointerface Research in Applied Chemistry;2021-10-17
4. Consensus Hologram QSAR Model Studying on the Aqueous Hydroxyl Radical Oxidation Reaction Rate Constants of Organic Micropollutants;CHINESE J STRUC CHEM;2021
5. Structural investigation of tetrahydropteridin analogues as selective PLK1 inhibitors for treating cancer through combined QSAR techniques, molecular docking, and molecular dynamics simulations;Journal of Molecular Liquids;2021-08