15 Repositories
Latest Python Libraries
A PyTorch based deep learning library for drug pair scoring.
Documentation | External Resources | Datasets | Examples ChemicalX is a deep learning library for drug-drug interaction, polypharmacy side effect and
597 Dec 30, 2022
TorchDrug is a PyTorch-based machine learning toolbox designed for drug discovery
A powerful and flexible machine learning platform for drug discovery
1.1k Jan 08, 2023
EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
355 Jan 03, 2023
Structural basis for solubility in protein expression systems
Structural basis for solubility in protein expression systems Large-scale protein production for biotechnology and biopharmaceutical applications rely
16 Aug 18, 2022
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
Evidential Deep Learning for Guided Molecular Property Prediction and Discovery Ava Soleimany*, Alexander Amini*, Samuel Goldman*, Daniela Rus, Sangee
75 Dec 15, 2022
Datamol is a python library to work with molecules.
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.
276 Dec 19, 2022
Datamol is a python library to work with molecules
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.
276 Dec 19, 2022
Repository for "Improving evidential deep learning via multi-task learning," published in AAAI2022
Improving evidential deep learning via multi task learning It is a repository of AAAI2022 paper, “Improving evidential deep learning via multi-task le
11 Nov 19, 2022
A Python package to process & model ChEMBL data.
insilico: A Python package to process & model ChEMBL data. ChEMBL is a manually curated chemical database of bioactive molecules with drug-like proper
0 Dec 09, 2021
Deep generative models of 3D grids for structure-based drug discovery
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
152 Jan 03, 2023
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Molecular Sets (MOSES): A benchmarking platform for molecular generation models Deep generative models are rapidly becoming popular for the discovery
656 Dec 29, 2022
Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
LitMatter A template for rapid experimentation and scaling deep learning models on molecular and crystal graphs. How to use Clone this repository and
32 Dec 06, 2022
Optimising chemical reactions using machine learning
Summit Summit is a set of tools for optimising chemical processes. We’ve started by targeting reactions. What is Summit? Currently, reaction optimisat
75 Dec 14, 2022
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.
Molecular Docking integrated in Jupyter Notebooks Description | Citation | Installation | Examples | Limitations | License Table of content Descriptio
173 Dec 25, 2022
This is the repo for the paper `SumGNN: Multi-typed Drug Interaction Prediction via Efficient Knowledge Graph Summarization'. (published in Bioinformatics'21)
SumGNN: Multi-typed Drug Interaction Prediction via Efficient Knowledge Graph Summarization This is the code for our paper ``SumGNN: Multi-typed Drug
58 Dec 21, 2022