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Search results for machine learning docking
docking
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machine-learning
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8 search results found
Diffdock
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686
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Awesome Structural Bioinformatics
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54
Structural Bioinformatics is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew almond milk latte and read this.
Fabind
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45
FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)
Physics Aware Multiplex Gnn
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35
Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"
Cando
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29
Computational Analysis of Novel Drug Opportunities
Sandres
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14
SAnDReS (Statistical Analysis of Docking Results and Scoring functions) is a free and open-source (GNU General Public License) computational environment for the development of machine-learning models for the prediction of ligand-binding affinity. We developed SAnDReS using Python programming language, and SciPy, NumPy, scikit-learn, and Matplotlib libraries as a computational tool to explore the scoring function space.
Ml Ensemble Docking
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8
Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
Modtox
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6
In silico platform to analize MD trajectories using metrics, clustering and machine&deep learning techniques
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