LumosBio / MolDataLinks
A Molecular Benchmark for Disease and Target Based Machine Learning
☆24Updated 4 years ago
Alternatives and similar repositories for MolData
Users that are interested in MolData are comparing it to the libraries listed below
Sorting:
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Updated 3 years ago
- ☆11Updated 3 years ago
- DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback☆21Updated 8 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- ☆17Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated 2 years ago
- Generative RNN for molecule de novo design☆20Updated 4 years ago
- ☆41Updated 5 years ago
- ☆23Updated 3 weeks ago
- ☆23Updated 4 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆32Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 3 years ago
- ☆25Updated 2 months ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Updated 9 months ago
- Code for "De novo molecular design with chemical language models"☆13Updated 4 years ago
- ☆16Updated 2 years ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆40Updated 6 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Updated 4 months ago
- Model to predict kinase-ligand pKi values.☆12Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 8 months ago
- ☆28Updated 3 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Code for peptide ligand design with machine learning models.☆30Updated last year
- ☆29Updated 3 weeks ago
- ☆28Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- ☆14Updated 3 years ago
- ☆22Updated 2 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆33Updated last week
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆22Updated 2 years ago