LumosBio / MolDataLinks
A Molecular Benchmark for Disease and Target Based Machine Learning
☆25Updated 3 years ago
Alternatives and similar repositories for MolData
Users that are interested in MolData are comparing it to the libraries listed below
Sorting:
- ☆12Updated 3 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆31Updated last year
- Code for "De novo molecular design with chemical language models"☆13Updated 4 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Updated 3 years ago
- ☆40Updated 5 years ago
- DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback☆19Updated 6 months ago
- ☆24Updated last week
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Updated 7 months ago
- ☆28Updated last year
- Generative RNN for molecule de novo design☆20Updated 3 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 3 years ago
- ☆29Updated 2 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆18Updated 3 years ago
- ☆23Updated last month
- ☆27Updated 2 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆30Updated 2 months ago
- Python API for Pharmer☆12Updated 6 years ago
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Updated 2 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 7 years ago
- ☆17Updated 2 years ago
- ☆30Updated 3 years ago
- Model to predict kinase-ligand pKi values.☆12Updated 2 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated last year
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- ☆38Updated 4 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆19Updated 2 months ago