JanoschMenke
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Generates and scores synthetically tractable elaborations from fragment screens
USRCAT - Ultrafast Shape Recognition with Credo Atom Types
Infrastructure to build Python wheels for PDBFixer
fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and…
LACAN filter: Leveraging adjacent co-ocurrence of atomic neighborhoods for molecular filtering
P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.
Interface for AutoDock, molecule parameterization
🎯 Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
A collection of research papers, datasets and software related to knowledge graphs for drug discovery. Accompanies the paper "A review of biomedical datasets relating to drug discovery: a knowledge…
The official codebase for the paper "A Hitchhiker's Guide to Deep Chemical Language Processing for Bioactivity Prediction"
Protein Ligand INteraction Dataset and Evaluation Resource
Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
Compilation of literature examples of generative drug design that demonstrate experimental validation
A Knowledge Graph of Common Chemical Names to their Molecular Definition
The Compositional Perturbation Autoencoder (CPA) is a deep generative framework to learn effects of perturbations at the single-cell level. CPA performs OOD predictions of unseen combinations of dr…
Python-based GUI to collect Feedback of Chemist in Molecules
End-To-End Molecular Dynamics (MD) Engine using PyTorch
arXiv LaTeX Cleaner: Easily clean the LaTeX code of your paper to submit to arXiv
Data validation using Python type hints
A collection of various computational chemistry/biochemistry fails
A reactive notebook for Python — run reproducible experiments, query with SQL, execute as a script, deploy as an app, and version with git. Stored as pure Python. All in a modern, AI-native editor.
A curated list of resources for machine learning for small-molecule drug discovery
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models