Python Drug-repurposing Resources

🔥 DrugOOD 🔥 : OOD Dataset Curator and Benchmark for AI Aided Drug Discovery This is the official implementation of the DrugOOD project, this is the

Molecular Docking integrated in Jupyter Notebooks Description | Citation | Installation | Examples | Limitations | License Table of content Descriptio

Drug Interaction Prediction with Tigerlily Documentation | Example Notebook | Youtube Video | Project Report Tigerlily is a TigerGraph based system de

Improving evidential deep learning via multi task learning It is a repository of AAAI2022 paper, “Improving evidential deep learning via multi-task le

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

GeneDisco is a benchmark suite for evaluating active learning algorithms for experimental design in drug discovery.

I have collected data about a set of patients, all of whom suffered from the same illness. During their course of treatment, each patient responded to one of 5 medications, Drug A, Drug B, Drug c, Drug x and y. Part of our job is to build a model to find out which drug might be appropriate for a future patient with the same illness. The feature sets of this dataset are Age, Sex, Blood Pressure, and Cholesterol of patients, and the target is the drug that each patient responded to.

A 3D Generative Model for Structure-Based Drug Design Coming soon... Citation @inproceedings{luo2021sbdd, title={A 3D Generative Model for Structu

This file contains the following documents sumbited for Baruch CIS9665 group 9 fall 2021. 1. Dataset: drug_reviews.csv 2. python codes for text classi

Natural Language Processing for Adverse Drug Reaction (ADR) Detection This repo contains code from a project to identify ADRs in discharge summaries a

NeoDTI NeoDTI: Neural integration of neighbor information from a heterogeneous network for discovering new drug-target interactions (Bioinformatics).

SAG-DTA The code is the implementation for the paper 'SAG-DTA: Prediction of Drug–Target Affinity Using Self-Attention Graph Network'. Requirements py

Documentation | External Resources | Datasets | Examples ChemicalX is a deep learning library for drug-drug interaction, polypharmacy side effect and

SECSE SECSE: Systemic Evolutionary Chemical Space Explorer Chemical space exploration is a major task of the hit-finding process during the pursuit of

LitMatter A template for rapid experimentation and scaling deep learning models on molecular and crystal graphs. How to use Clone this repository and

Molecular Sets (MOSES): A benchmarking platform for molecular generation models Deep generative models are rapidly becoming popular for the discovery

CoaDTI Multi-modal co-attention for drug-target interaction annotation and Its Application to SARS-CoV-2 Abstract Environment The test was conducted i

insilico: A Python package to process & model ChEMBL data. ChEMBL is a manually curated chemical database of bioactive molecules with drug-like proper

Polypharmacy - DDI - Synergy Survey The Survey Paper This repository accompanies our survey paper A Unified View of Relational Deep Learning for Polyp

Drug Discovery App A Drug Discovery App Using Lipinski's Rule-of-Five. TAPIWA CHAMBOKO 🚀 About Me I'm a full stack developer experienced in deploying

Polypharmacy - DDI - Synergy Survey The Survey Paper This repository accompanies our survey paper A Unified View of Relational Deep Learning for Polyp

Visualization Data Drug in thailand during 2014 to 2020 Data sorce from ข้อมูลเปิดภาครัฐ สำนักงาน ป.ป.ส Inttroducing program Using tkinter module for

What is liGAN? liGAN is a research codebase for training and evaluating deep generative models for de novo drug design based on 3D atomic density grid

Using Clinical Drug Representations for Improving Mortality and Length of Stay Predictions Usage Clone the code to local. https://github.com/tanlab/MI

grungegirl. cli-based drug search for girls. welcome. grungegirl is aiming to be the premier drug culture application. it is the hacker's encyclopedia

A powerful and flexible machine learning platform for drug discovery

-Nyokong. Drug design and development team HackBio internship is a virtual bioinformatics program that introduces students and professional to advance

A central task in drug discovery is searching, screening, and organizing large chemical databases. Here, we implement clustering on molecular similarity. We support multiple methods to provide a interactive exploration of chemical space.

Evidential Deep Learning for Guided Molecular Property Prediction and Discovery Ava Soleimany*, Alexander Amini*, Samuel Goldman*, Daniela Rus, Sangee

DeepCDR Cancer Drug Response Prediction via a Hybrid Graph Convolutional Network This work has been accepted to ECCB2020 and was also published in the

SumGNN: Multi-typed Drug Interaction Prediction via Efficient Knowledge Graph Summarization This is the code for our paper ``SumGNN: Multi-typed Drug

Datamol is a python library to work with molecules. It's a layer built on top of RDKit and aims to be as light as possible.

Structural basis for solubility in protein expression systems Large-scale protein production for biotechnology and biopharmaceutical applications rely

Datamol is a python library to work with molecules. It's a layer built on top of RDKit and aims to be as light as possible.

Summit Summit is a set of tools for optimising chemical processes. We’ve started by targeting reactions. What is Summit? Currently, reaction optimisat