Protein-liganddocking

由AMorehead著作·2024—Toenableadeeperunderstandingofdockingmethods'real-worldutility,weintroducePoseBench,thefirstcomprehensivebenchmarkforpractical ...,Protein–liganddockingisamolecularmodellingtechnique.Thegoalofprotein–liganddockingistopredictthepositionandorientationofaligand(a ...,由MRMasters著作·2023·被引用29次—Protein–liganddockingisanessentialtoolinstructure-baseddrugdesignwithapplicati...

參考資訊如下
[2405.14108] Deep Learning for Protein

由 A Morehead 著作 · 2024 — To enable a deeper understanding of docking methods' real-world utility, we introduce PoseBench, the first comprehensive benchmark for practical ...

Protein

Protein–ligand docking is a molecular modelling technique. The goal of protein–ligand docking is to predict the position and orientation of a ligand (a ...

Deep Learning Model for Efficient Protein

由 MR Masters 著作 · 2023 · 被引用 29 次 — Protein–ligand docking is an essential tool in structure-based drug design with applications ranging from virtual high-throughput screening ...

an SE(3) equivariant network for flexible protein

由 J Zhu 著作 · 2024 · 被引用 1 次 — In this study, we present DiffBindFR, a full-atom diffusion-based flexible docking model that operates over the product space of ligand overall movements and ...

Protein

由 S Bray 著作 · 2023 — The purpose of protein-ligand docking is to find the optimal binding between a small molecule (ligand) and a protein. It is generally applied to ...

Protein–Ligand Docking in the Machine

由 C Yang 著作 · 2022 · 被引用 70 次 — This quantifies the ability of a scoring function to correctly rank the known ligands of a certain target protein. The docking metric calculates the rate which ...

Algorithm selection for protein

由 T Chen 著作 · 2023 · 被引用 11 次 — Docking algorithms estimate the structure of the ligand-receptor complex through sampling and ranking. They first sample the conformation of the ...

Computational protein

由 S Forli 著作 · 2016 · 被引用 1856 次 — Computational docking can be used to predict bound conformations and free energies of binding for small-molecule ligands to macromolecular ...

Protein–Ligand Docking in the Machine-Learning Era

由 C Yang 著作 · 2022 · 被引用 69 次 — This quantifies the ability of a scoring function to correctly rank the known ligands of a certain target protein. The docking metric calculates ...

Protein-Ligand Docking

Protein-ligand docking is the most important structure-based 3D approach, which aims at predicting the binding mode of a ligand for a protein with known 3D ...