afikhan Goto Github PK

notebooks

Open Drug Discovery Toolkit (ODDT) Notebooks 101

oddt

Open Drug Discovery Toolkit

pharmacokinetic_prediction

Prediction of intravenous pharmacokinetic parameters, including fu, MRT, t1/2, VD and CL, by training on 1352 compounds.

predicting-activity-by-machine-learning

Machine learning protocols for identifying biological activity determinants in the structural and chemical features of a set of small molecules that have been assayed. Useful for structure-activity relationship analysis of compounds identified by Screenlamp and other screening approaches. See Raschka et al. (2018) (ISBN 1-4939-7755-5)

predicting_molecular_activity

Drug Discovery: Predicting Molecular Activity with Deep Learning

publication_fingerprint

Contains code for "“Comparative analysis of molecular fingerprint generation methods in drug synergy and sensitivity prediction"

py

Repository to store sample python programs for python learning

py4chemoinformatics

Python for chemoinformatics

python-correlation-heatmaps

python correlation heatmaps

python-intro

Jupyter Notebooks for Python Introduction, University of Basel, May 2020

python_tutorials

Python tutorials in both Jupyter Notebook and youtube format.

qsar-co-x

qsar-fluoroquinolones

Scripts used to model fluoroquinolones compounds from the ChEMBL

qsar-tools

Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data

rdkit_summary

rdkit总结与实践

relataly-public-python-tutorials

Beginner-friendly collection of Python notebooks for various use cases of machine learning, deep learning, and analytics. For each notebook there is a separate tutorial on the relataly.com blog.

release

Deep Reinforcement Learning for de-novo Drug Design

rfscorevs

RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening

scikit-learn

scikit-learn: machine learning in Python

smiles-enumeration

SMILES enumeration for QSAR modelling using LSTM recurrent neural networks

spotcheck_multiclass_clf_using_cross_val_score_with_multiple_metric

Multiclass Classification for MNIST Data

supportvectormachine_gridsearch

Support Vector Classification; Support Vector Regression; Grid search operation

tensorflow-examples

TensorFlow tutorials and code examples for beginners

the-data-science-workshop

A New, Interactive Approach to Learning Data Science

touchpoint-prediction

Completed Project - Predicting customer touchpoint using XGBoost tuned with GridSearchCV

tutorial_ml

Machine Learning Tutorial

tutorials

Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.

zaira-chem

Automated QSAR based on multiple small molecule descriptors