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

A Julia library for interactive molecular data visualization and exploration

Computer Aided Drug Design / Komputerowe Wsparcie Projektowania Leków

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.

A Julia cheminformatics library

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

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

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

A collection of cheminformatics datasets

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

A Julia library for molecular docking

Local CADD docking platform with 3D box manipulation, automated pocket prediction, AutoDock Vina docking, and interactive result visualization.