scoring-functions

There are 2 repositories under scoring-functions topic.

RMeli / gnina-torch
🔥 PyTorch implementation of GNINA scoring function for molecular docking
pytorch scoring-functions deep-learning gnina docking drug-discovery pytorch-ignite
Language:Python 52
IFMlab / ChemFlow
Computational Chemistry Workflows
computational-chemistry computational-science docking scoring-functions workflow mmpbsa mmgbsa middleware
Language:Python 49
chengwang88 / deltavina
DeltaVina scoring function
protein-ligand-interactions random-forest scoring-functions
Language:Python 40
YanjunLi-CS / dyscore
Open source code for DyScore
de-novo-drug-design drug-discovery protein-ligand-interactions scoring-functions virtual-screening
Language:Python 20
doheejin / SB_loss_PA
This repository is the implementation of the paper, "Score-balanced Loss for Multi-aspect Pronunciation Assessment" (Interspeech 2023).
assessment balanced-loss interspeech2023 loss-functions pronunciation pronunciation-scoring scoring-functions score-balanced-loss automatic-pronunciation-assessment language-learning nlp apa interspeech
Language:Python 14
compomics / spectrum_similarity
Scoring functions to compare MS/MS spectra
bioinformatics proteomics spectrum-similarity scoring-functions
Language:Java 10
docktgrid
gmmsb-lncc / docktgrid
Create customized voxel representations of protein-ligand complexes using GPU.
binding-affinity deep-learning molecular-docking scoring-functions virtual-screening voxel-grid
Language:Python 7
Gopal-Dahale / Automatic-Playlist-creation
machine-learning exploratory-data-analysis scoring-functions youtube-api-v3 scraping recommender
Language:Jupyter Notebook 6
berylgithub / ppbap
Protein-protein interaction Binding Affinity Prediction
computational-biophysics machine-learning-regression parallel-computing scoring-functions
Language:Jupyter Notebook 5
azevedolab / SFSXplorer
Computational tool to explore the scoring fucntion space
docking machine-learning python scikit-learn protein protein-drug-interactions protein-structure scoring-functions scoring-function-space
Language:Python 3
AlexisMolinaMR / PeleAI
Create scoring functions from simulation data.
graph graph-statistics ligand scoring-functions
Language:Python 2
ira-zibbu / Minor-Project-2013-ML-Scoring-Functions
This repository contains the code and data associated with my minor project in data scienc
machine-learning scoring-functions
Language:Python 0
Urban-Test-Generator-Fuel-Scoring-Function
masskro0 / Urban-Test-Generator-Fuel-Scoring-Function
Automatically generate urban-like test cases and evaluate the fuel-inefficiency of any driving behaviour.
autonomous-vehicles autonomous-driving python beamng fuel-efficiency test-case-generation testing-tools test-oracles scoring-functions test-suite
Language:Python 0
miladrayka / 3s_application
Straightforwarding Scoring Suite (3S).
scoring-functions machine-learning bioinformatics computational-chemistry docking streamlit-webapp gui
Language:Python 0
miladrayka / convolutional_neural_networks
Required files for repeating "Investigating the impact of convolutional neural networks through distance-weighted atomic contact features on binding affinity prediction" paper.
bioinformatics cnn computational-chemistry molecular-docking scoring-functions
Language:Jupyter Notebook 0
miladrayka / reindeer_software
REINDEER: Protein-Ligand Feature Generator Software
bioinformatics computational-chemistry machine-learning scoring-functions
Language:Python 0