Dockingpaper

由 S Forli 著作 · 2016 · 被引用 1680 次 — Computational docking can be used to predict bound conformations and free energies of binding for small molecule ligands to macromolecular ...

由 F Gentile 著作 · 2020 · 被引用 217 次 — Drug discovery is a rigorous process that requires billion dollars of investments and decades of research to bring a molecule “from bench to ...

Molecular docking research focuses on computationally simulating the molecular recognition process. It aims to achieve an optimized conformation for both the ...

由 D Jiang 著作 · 2023 · 被引用 3 次 — This paper describes the comprehensive evaluation of two widely used protein-based docking programs-GOLD and Glide- for their docking and ...

由 AA Al-Karmalawy 著作 · 2021 · 被引用 142 次 — ... docking studies (alacepril and lisinopril) to clarify some information on their thermodynamic and dynamic properties and confirm the doc...

由 PC Agu 著作 · 2023 · 被引用 23 次 — Dock is a molecular docking software developed by the UCSF Chimera team. It is a user-friendly tool that can be used to dock small molecules ...

由 SS Azam 著作 · 2013 · 被引用 195 次 — Docking is a computational procedure of searching for an appropriate ligand that fits both energetically and geometrically the protein's binding ...

由 HR Umesh 著作 · 2020 · 被引用 32 次 — Automated docking software AutoDock Vina [33] 4.2 was used to evaluate binding affinity of ligands (with drug-likeness property) and three ...

由 QM Ding 著作 · 2023 · 被引用 1 次 — Access Paper: Download a PDF of the paper titled Molecular docking via quantum approximate optimization algorithm, by Qi-Ming Ding and 2 other ...

由 XY Meng 著作 · 2011 · 被引用 2865 次 — The molecular docking approach can be used to model the interaction between a small molecule and a protein at the atomic level, which allow us to characterize ...