🔥 PyTorch implementation of GNINA scoring function for molecular docking
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- Python
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scoring-functions
Here are 19 public repositories matching this topic...
Computational Chemistry Workflows
middleware workflow computational-chemistry docking computational-science scoring-functions mmgbsa mmpbsa
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- Python
DeltaVina scoring function
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- Python
This repository is the implementation of the paper, "Score-balanced Loss for Multi-aspect Pronunciation Assessment" (Interspeech 2023).
nlp apa language-learning pronunciation assessment loss-functions scoring-functions interspeech pronunciation-scoring balanced-loss interspeech2023 score-balanced-loss automatic-pronunciation-assessment
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Open source code for DyScore
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Scoring functions to compare MS/MS spectra
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- Java
Generate customized voxel representations of protein-ligand complexes using GPU.
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CNN-based protein-ligand scoring function.
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- Python
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- Jupyter Notebook
Protein-protein interaction Binding Affinity Prediction
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- Jupyter Notebook
🧬 Integrates AlphaFold2/3 model confidence with ⚡ pyDock energy scoring to enhance protein–protein complex prediction accuracy. 📦 Includes workflows for generating diverse AF2-Multimer models, 🔍 computing pyDock energies, and 🔗 combining both via z-score normalization to produce robust, prioritized complex structures.
machine-learning bioinformatics structural-biology computational-biology scoring-functions molecular-modeling protein-complexes protein-protein-interactions alphafold pydock alphafold2 colabfold alphafold3
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- Jupyter Notebook
Create scoring functions from simulation data.
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REINDEER: Protein-Ligand Feature Generator Software
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Required files for repeating "Investigating the impact of convolutional neural networks through distance-weighted atomic contact features on binding affinity prediction" paper.
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- Jupyter Notebook
End-to-end machine learning framework that bridges data engineering, predictive modeling, and healthcare analytics toward data-driven decision-making.
snowflake statistical-analysis xgboost decision-trees scoring-functions model-building drift-detection pickle-file scheduled-notebook alibi-detect aws-sagemaker-studio retraining-model
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- Jupyter Notebook
Within this repository I present scripts that can be helpful during virtual screening in drug design & development.
python scikit-learn jupyter-notebook pandas rdkit clusterization scoring-functions virtual-screening k-means-clustering molecular-fingerprints medicinal-chemistry maestro-schrodinger
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- Jupyter Notebook
This repository contains the code and data associated with my minor project in data scienc
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Straightforwarding Scoring Suite (3S).
machine-learning gui bioinformatics computational-chemistry docking scoring-functions streamlit-webapp
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Automatically generate urban-like test cases and evaluate the fuel-inefficiency of any driving behaviour.
python test-suite testing-tools autonomous-driving autonomous-vehicles beamng test-oracles scoring-functions test-case-generation fuel-efficiency
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- Python
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