Combining physics-based modeling and graph neural networks for drug discovery
- 2022
- ACS Fall 2022
Publications
24 results for Joseph Morrone
Self-Focusing Virtual Screening with Active Design Space Pruning
- David E. Graff
- Matteo Aldeghi
- et al.
- 2022
- J. Chem. Inf. Model.
In-Pocket 3D Graphs Enhance Ligand-Target Compatibility in Generative Small-Molecule Creation
- Seung Gu Kang
- Jeff Weber
- et al.
- 2022
- arXiv
Analysis of Training and Seed Bias in Small Molecules Generated with a Conditional Graph-Based Variational Autoencoder─Insights for Practical AI-Driven Molecule Generation
- Seung-Gu Kang
- Joseph A. Morrone
- et al.
- 2022
- J. Chem. Inf. Model.
Simplified, interpretable graph convolutional neural networks for small molecule activity prediction
- 2021
- J. Comput. Aided Mol. Des.
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.
Binding Specificity Determines the Cytochrome P450 3A4 Mediated Enantioselective Metabolism of Metconazole
- Shulin Zhuang
- Leili Zhang
- et al.
- 2018
- Journal of Physical Chemistry B
Thickness dependent semiconductor-to-metal transition of two-dimensional polyaniline with unique work functions
- Weifeng Li
- Xing Dai
- et al.
- 2017
- Nanoscale
Accelerating physical simulations of proteins by leveraging external knowledge
- Alberto Perez
- Joseph A. Morrone
- et al.
- 2017
- WIREs Computational Molecular Science
Molecular Simulations Identify Binding Poses and Approximate Affinities of Stapled α-Helical Peptides to MDM2 and MDMX
- Joseph A. Morrone
- Alberto Perez
- et al.
- 2017
- JCTC