Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake, Bolz, et al. (2025), https://doi.org/10.1093/nar/gkaf361
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.
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar structures.
Molecular viewer [Work in progress]
Conformer searching package.
A software for ssnmr shield tensors calculations based on GIPAW method, Visualization of theoretical and experimental spectra, Conformer Generator with Genetic Algorithm and Boltzmann Probability of conformers.
Framework to build chemistry logfile data repository and access it through web
A Colab notebook explaining the pipeline for smile format, openbabel, autodock vina, pymol and more
Artifical "saturation" of Bemis-Murcko scaffolds retrieved with DataWarrior.
LigandForge is a modular ligand preparation and virtual screening pipeline for drug discovery that integrates ADMET filtering, 3D conformer generation, Meeko-based ligand preparation, and AutoDock Vina docking—with full provenance tracking, checkpointing, and clean restarts.
Curso corto -- Quimioinformática en Python (IIB-UNSAM)
A structure-based, resistance-aware pipeline that designs and screens small molecules against covalent and steric resistance mutations. feat. Claude: Life Sciences Hackathon.
A complete step-by-step pipeline to dock multiple ligands using AutoDock Vina. Includes ligand preparation, file format conversion, batch docking, and result extraction.
Evaluation of ligand based methods applied to RNA and DNA targets
small molecule processing scripts
OpenBabel 2.4.1 for docker alpine
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