🔥 PyTorch implementation of GNINA scoring function for molecular docking
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Mar 6, 2025 - Python
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scoring-functions
Here are 18 public repositories matching this topic...
Computational Chemistry Workflows
middleware workflow computational-chemistry docking computational-science scoring-functions mmgbsa mmpbsa
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Jul 19, 2022 - Python
DeltaVina scoring function
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Apr 7, 2017 - Python
Open source code for DyScore
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Jan 9, 2023 - 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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Apr 29, 2024 - Python
Scoring functions to compare MS/MS spectra
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Feb 22, 2017 - Java
Generate customized voxel representations of protein-ligand complexes using GPU.
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May 25, 2025 - Python
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Oct 28, 2021 - Jupyter Notebook
Protein-protein interaction Binding Affinity Prediction
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Apr 15, 2025 - Jupyter Notebook
Computational tool to explore the scoring fucntion space
python machine-learning scikit-learn protein-structure protein docking scoring-functions protein-drug-interactions scoring-function-space
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Jan 30, 2024 - Python
Create scoring functions from simulation data.
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Jun 22, 2022 - Python
REINDEER: Protein-Ligand Feature Generator Software
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May 6, 2025 - Python
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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Mar 2, 2023 - Jupyter Notebook
Straightforwarding Scoring Suite (3S).
machine-learning gui bioinformatics computational-chemistry docking scoring-functions streamlit-webapp
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Aug 27, 2023 - Python
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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Feb 18, 2025 - 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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May 16, 2025 - Jupyter Notebook
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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Apr 3, 2024 - Python
This repository contains the code and data associated with my minor project in data scienc
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Apr 30, 2023 - Python
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