drug-discovery

#自然语言处理#深度学习示例

#计算机科学#Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

#计算机科学#Message Passing Neural Networks for Molecule Property Prediction

#计算机科学#A powerful and flexible machine learning platform for drug discovery

#数据仓库#Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

#计算机科学#Protein Graph Library

#计算机科学#A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

#计算机科学#Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

#计算机科学#NequIP is a code for building E(3)-equivariant interatomic potentials

A deep learning framework for molecular docking

#计算机科学#Python package for graph neural networks in chemistry and biology

#计算机科学#A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

Working with molecular structures in pandas DataFrames

#计算机科学#OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

#计算机科学#AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

#Awesome#🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

#计算机科学#BioNeMo Framework: For building and adapting AI models in drug discovery at scale

[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models

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

Molecular Processing Made Easy.