Simplified, interpretable graph convolutional neural networks for small molecule activity prediction
- 2021
- J. Comput. Aided Mol. Des.
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24 results for Joseph Morrone
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.
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
Computed Binding of Peptides to Proteins with MELD-Accelerated Molecular Dynamics
- Joseph A. Morrone
- Alberto Perez
- et al.
- 2017
- JCTC
Unsupervised and supervised AI on molecular dynamics simulations reveals complex characteristics of HLA-A2-peptide immunogenicity
- Jeff Weber
- Joseph Morrone
- et al.
- 2024
- Briefings in Bioinformatics
Roughness of Molecular Property Landscapes and Its Impact on Modellability
- Matteo Aldeghi
- David E. Graff
- et al.
- 2022
- J. Chem. Inf. Model.
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.
Binding Specificity Determines the Cytochrome P450 3A4 Mediated Enantioselective Metabolism of Metconazole
- Shulin Zhuang
- Leili Zhang
- et al.
- 2018
- Journal of Physical Chemistry B