GitHub topics: qsar-models
pritampanda15/Drug-Designing
Drug Discovery Methods | Drug Designing Pipelines
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aminuldu07/SENDQSARpy
SENDQSARpy package facilitates developing Quantitative Structure-Activity Relationship (QSAR) models using the SEND database. It streamlines data acquisition, preprocessing, descriptor calculation, and model evaluation, enabling researchers to efficiently explore molecular descriptors and create robust predictive models.
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althonos/peptides.py
Physicochemical properties, indices and descriptors for amino-acid sequences.
Language: Python - Size: 236 KB - Last synced at: 3 days ago - Pushed at: about 1 month ago - Stars: 93 - Forks: 13
Ethisak/IR-Fingerprint
Prediction of physicochemical properties using molecular fingerprints based on MIR spectra.
Language: Python - Size: 606 KB - Last synced at: 22 days ago - Pushed at: 22 days ago - Stars: 0 - Forks: 0
meenub-18/ML
Machine Learning for Scientific coding
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yasminenahal/hitl-al-gomg
Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation.
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MolecularAI/QSARtuna
QSARtuna: QSAR model building with the optuna framework
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hydrodynamicstability/publicationlist
C. Tong List of Selected Publications & Abstracts
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derekgan08/QSAR-biodegradability-prediction
Predicting biodegradability using QSAR models with K-Nearest Neighbors, Decision Tree, Neural Network, Logistic Regression
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emmelievanderveer/ACMDD
Code used in the elective course Advanced Computational Methods in Drug Discovery: AI and Physics-Based Simulations at Leiden University.
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NikhilMukraj/mod-qsar
A modular inverse QSAR pipeline
Language: Python - Size: 20.1 MB - Last synced at: 3 days ago - Pushed at: 9 months ago - Stars: 5 - Forks: 0
RollerCoaster1899/AutoQSAR
Automatic QSAR workflow for Python
Language: Python - Size: 164 MB - Last synced at: 9 months ago - Pushed at: 12 months ago - Stars: 0 - Forks: 0
D-Cru/NoiseEstimator
Estimate maximum performance bounds based on experimental errors for ML datasets
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MolecularAI/MMP_project 📦
Code for paper
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cpayal/caddtools
A one stop destination of open source tools in Computer Aided Drug Design (CADD)
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cptbern/QSAR_DILI_2019
Training data for "Prediction of clinically relevant drug-induced liver injury from structure using machine learning" (Hammann et al., J Appl Toxicol . 2019 Mar;39(3):412-419)
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KISysBio/modSAR
Source code for the paper Cardoso-Silva, J., Papageorgiou, L. G. & Tsoka, S. (2019) Network-based piecewise linear regression for QSAR modelling. http://link.springer.com/10.1007/s10822-019-00228-6
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ALescoulie/QSAR-monomer-reactivity-prediction
Research project predicting monomer pair reactivity ratios with QSAR models based on the U-V scheme and quantum chemical descriptors.
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trizkynoviandy/qsar-bace1
Classify beta-secretase 1 inhibitor with ensemble machine learning algorithms
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quantaosun/QSAR-COVID-19
Open Source, machine learning QSAR model with public data or your local data, The model utilises molecular descriptors as the independent variable, bioactivity as the dependent variable, random forest as a mathematical model.
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glezdiazh/MCDCALC
MCDCalc: Calculation of Markov Singular Values Molecular Descriptors Online Tool
Language: Java - Size: 21.5 MB - Last synced at: about 1 year ago - Pushed at: about 2 years ago - Stars: 0 - Forks: 1
kunaL9804/QSAR-Modelling
Developing a regression-based QSAR (quantitative structure-activity relationships) model to identify compounds that have 3-chymotrypsin-like protease (3CLpro) inhibitory activity.
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shubhahegde2002/LC50-toxicity-predictor-app-Using-Machine-Learning-and-QSAR-Modeling
Quantitative structure activity relationship models (QSAR models) using 6 molecular descriptors of 908 chemicals to predict quantitative acute aquatic toxicity (LC50 value) towards the fish Pimephales promelas (fathead minnow).
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