Combining docking pose rank and structure with deep learning improves protein−ligand binding mode prediction over a baseline docking approach
- 2020
- J. Chem. Inf. Model.
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14 results at J. Chem. Inf. Model.
Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields
- James L McDonagh
- Ardita Shkurti
- et al.
- 2019
- J. Chem. Inf. Model.
Boosting Docking-Based Virtual Screening with Deep Learning
- Janaina Cruz Pereira
- Ernesto Raúl Caffarena
- et al.
- 2016
- J. Chem. Inf. Model.
New scoring functions for virtual screening from molecular dynamics simulations with a quantum-refined force-field (QRFF-MD). Application to cyclin-dependent kinase 2
- Ph. Ferrara
- A. Curioni
- et al.
- 2005
- J. Chem. Inf. Model.