A python package for computer-aid drug design.

📐 Symmetry-corrected RMSD in Python

https://chenxingqiang.github.io/Awesome_AI_Aided_Drug_Design_Papers/ focusing on ai, gnn, drug, Virtual Screening, Journals.

Molecular Generation by Fast Assembly of SMILES Fragments

好的CADD教程，资源总结

Reference implementation of the Distance-Based Boolean Applicability Domain for HTS datasets

Computer Aided Drug Design / Komputerowe Wsparcie Projektowania Leków

Drug Discovery Methods | Drug Designing Pipelines

The one model for genesis of peptide ligands

Add two single-precision complex floating-point numbers.

Add two complex numbers.

Reference implementation of the Vanishing Ranking Kernels (VRK) method

A Julia cheminformatics library

Comprehensive molecular dynamics simulations and drug design analysis for PTEN protein: workflows include protein dynamics, binding site detection, ligand screening, and filtering for therapeutic discovery.

This repo contains ML tutorials for Drug Discovery

A short notebook with a similarity based virtual screening example.

A Julia library for interactive molecular data visualization and exploration

A collection of cheminformatics datasets