cadd

📐 Symmetry-corrected RMSD in Python

Molecular Generation by Fast Assembly of SMILES Fragments

A python package for computer-aid drug design.

好的CADD教程，资源总结

Computer Aided Drug Design / Komputerowe Wsparcie Projektowania Leków

A Julia library for interactive molecular data visualization and exploration

The one model for genesis of peptide ligands

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

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

A Julia cheminformatics library

Reference implementation of the Vanishing Ranking Kernels (VRK) method

Julia bindings to Open Babel

Open-source QM/MD toolkits for Computer-Aided Drug Design (CADD): interaction fingerprint analysis, trajectory mining, and molecular visualization.

Drug Discovery Methods | Drug Designing Pipelines

Annotates VCF files with data from public databases such as Ensembl, COSMIC, CiViC, etc.

Computational drug discovery project involving molecular docking, ADMET analysis, and protein–ligand interaction studies using the 7SFB protein target.

A Julia library for molecular docking

A collection of cheminformatics datasets

This repo contains ML tutorials for Drug Discovery