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31 search results found

Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science

Dgl Lifesci ⭐ 558

Python package for graph neural networks in chemistry and biology

A deep learning framework for molecular docking

Datamol ⭐ 423

Molecular Processing Made Easy.

Release ⭐ 232

Deep Reinforcement Learning for de-novo Drug Design

Jupyter_dock ⭐ 215

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.

Reinvent4 ⭐ 150

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Awesome Small Molecule Ml ⭐ 148

A curated list of resources for machine learning for small-molecule drug discovery

Fragmenstein ⭐ 139

Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse

Rdkit Js ⭐ 103

A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .

Deepscreen ⭐ 85

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

De Novo Drug Design with RNNs and Transformers

Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language

Awesome Deep Learning 4 Life Sciences ⭐ 65

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

Selformer ⭐ 55

SELFormer: Molecular Representation Learning via SELFIES Language Models

Awesome Denovo Papers ⭐ 53

Awesome De novo drugs design papers

Py4chemoinformatics ⭐ 53

Python for chemoinformatics

An integrated negative design python library for desirable HTS/VS database design

Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).

Molecular informatics toolkit with a comprehensive integration of bioinformatics and cheminformatics tools for drug discovery.

Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)

(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)

Molecular Vae ⭐ 19

Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"

New Web Interface for ChEMBL @ EMBL-EBI

Qsprpred ⭐ 14

A tool for creating Quantitative Structure Property Relationship (QSPR) models.

A web application client for chemical data analysis and visualization.

Deep Purpose Tutorial ⭐ 9

Repository for the HackBio'2021 Internship for Team Drug-Development-A

Awesome Ml For Biochemistry ⭐ 8

Community-curated resources for research at the intersection of AI and molecular sciences

Fragment Hit Follow Up Chemistry ⭐ 7

A collection of notebooks and scripts for the prediction of follow-up compounds in

The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the machine learning research group GMUM.

Pocket Cfdm ⭐ 6

Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets

1-31 of 31 search results

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