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2d-pharmacophore-search

simple rdkit script

basic-programming-in-drug-discovery

Course materials for basic programming in drug discovery

bioservices

Access to Biological Web Services from Python.

chembl_webresource_client

Official Python client for accessing ChEMBL API.

data

Data Sets for Machine Learning Practice

deep-drug-coder

A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.

deeppurpose

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

deepred-bbb

DeePred-BBB is a deep Neural network-based model for prediction of blood brain barrier permeability of compounds using Simplified Molecular Input Line Entry System (SMILES) notation of Compounds.

drug-discovery-ml-python-codes

drugdiscoveryusingml

gphsp

Code to build a probabilistic predictive model for HSP

ice_ivivepipeline

The workflow allows the flexibility to select from three different rat and human PK models

literature

Recent application of graph neural network in drug discovery

logd74

A high-quality hand-curated logD7.4 dataset of 1,130 compounds

machine-learning-approaches-to-select-candidate-molecules

Machine learning project to evaluate machine learning approaches in drug discovery.

machine-learning-meets-pka

math-for-machine-learning

Statistics and math for machine learning and data science

oddt

Open Drug Discovery Toolkit

opera

Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate and toxicological endpoints. ==================>Download the latest compiled version from the "releases" tab and run the executable installer.

pmapper

3D pharmacophore signatures and fingerprints

py

Repository to store sample python programs for python learning

rdkittutorial

Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive modeling

solubility

tdc

Therapeutics Data Commons: Machine Learning Foundation for Therapeutics

teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data