AccFG: Accurate Functional Group Extraction and Molecular Structure Comparison
- Xuan Liu
- Sarathkrishna Swaminathan
- et al.
- 2025
- J. Chem. Inf. Model.
Paper
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16 results at J. Chem. Inf. Model.
Integrating Physics-Based Simulations with Data-Driven Deep Learning Represents a Robust Strategy for Developing Inhibitors Targeting the Main Protease
- Yanqing Yang
- Yangwei Jiang
- et al.
- 2025
- J. Chem. Inf. Model.
PaperAcceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units
- Hatem Helal
- Jesun Firoz
- et al.
- 2024
- J. Chem. Inf. Model.
PaperFormulation Graphs for Mapping Structure-Composition of Battery Electrolytes to Device Performance
- 2023
- J. Chem. Inf. Model.
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- Stanley Lo
- Martin Seifrid
- et al.
- 2023
- J. Chem. Inf. Model.
PaperA Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening
- Jack Scantlebury
- Lucy Vost
- et al.
- 2023
- J. Chem. Inf. Model.
PaperRoughness of Molecular Property Landscapes and Its Impact on Modellability
- Matteo Aldeghi
- David E. Graff
- et al.
- 2022
- J. Chem. Inf. Model.
PaperOn the Choice of Active Site Sequences for Kinase-Ligand Affinity Prediction
- Jannis Born
- Yoel Shoshan
- et al.
- 2022
- J. Chem. Inf. Model.
PaperSelf-Focusing Virtual Screening with Active Design Space Pruning
- David E. Graff
- Matteo Aldeghi
- et al.
- 2022
- J. Chem. Inf. Model.
PaperAnalysis 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.
Paper