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

A knowledge graph and a set of tools for drug repurposing

Hetionet: an integrative network of disease

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).

DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images

Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)

Awesome list of computational biology.

BitBIRCH clustering algorithm

Single-Cell (Perturbation) Model Library

Computational Analysis of Novel Drug Opportunities

Method for drug repurposing from knowledge graphs and literature

Scripts and resources to create Hetionet v1.0, a heterogeneous network for drug repurposing

Processed Cell Painting Data for the LINCS Drug Repurposing Project

Source code for TKDE'22 "KG-MTL: Knowledge Graph Enhanced Multi-Task Learning for Molecular Interaction"

Supplementary code for the paper: Network Medicine Framework for Identifying Drug Repurposing Opportunities for COVID-19

Cataloging pharmacotherapies in clinical trial from ClinicalTrials.gov

This pipeline provides a way to perform pharmaceutical compounds virtual screening using similarity-based analysis, ligand-based and structure-based techniques. The pipeline contains a collections of modules to perform a variety of analysis.