Accuracy and precision of binding free energy prediction for a tacrine related lead inhibitor of acetylcholinesterase with an arsenal of supercomputerized molecular modelling methods: a comparative study-Reference-Cited by-同舟云学术

Accuracy and precision of binding free energy prediction for a tacrine related lead inhibitor of acetylcholinesterase with an arsenal of supercomputerized molecular modelling methods: a comparative study

Published:2021-07-29 Issue: Volume: Page:1-29
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Dolezal Rafael¹²^ORCID

Affiliation:

1. Department of Chemistry, Faculty of Science, University of Hradec Kralove, Hradec Kralove, Czech Republic

2. Biomedical Research Center, University Hospital Hradec Kralove, Hradec Kralove, Czech Republic

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2021.1957716

Reference91 articles.

1. Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2

2. Molecular docking with Gaussian Boson Sampling

3. Predicting Relative Binding Free Energies of Tacrine−Huperzine A Hybrids as Inhibitors of Acetylcholinesterase§

4. Tacrines as Therapeutic Agents for Alzheimer's Disease. V. Recent Developments

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