OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
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Updated
Nov 26, 2023 - Python
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
List of molecular design using Generative AI and Deep Learning
Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).
A Euclidean diffusion model for structure-based drug design.
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.
Interaction Fingerprints for protein-ligand complexes and more
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Molecular Processing Made Easy.
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
The Biochemical Algorithms Library
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
This repository is the collection point of reference data for the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).
Python for chemoinformatics
benchmark dataset and Deep learning method (Hierarchical Interaction Network, HINT) for clinical trial approval probability prediction, published in Cell Patterns 2022.
TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design
Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019
Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)
Repository for the HackBio'2021 Internship for Team Drug-Development-A
Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.
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.
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