drug-design topic

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.

AngelRuizMoreno

Molecular Processing Made Easy.

datamol-io

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

Mariewelt

Interaction Fingerprints for protein-ligand complexes and more

chemosim-lab

Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019

Networks-Learning

Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)

AstraZeneca

The Biochemical Algorithms Library

BALL-Project

benchmark dataset and Deep learning method (Hierarchical Interaction Network, HINT) for clinical trial approval probability prediction, published in Cell Patterns 2022.

futianfan

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

futianfan

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

kotori-y