michael1788 / hybridCLMsLinks
Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»
☆11Updated 3 years ago
Alternatives and similar repositories for hybridCLMs
Users that are interested in hybridCLMs are comparing it to the libraries listed below
Sorting:
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- ☆9Updated 3 years ago
- ☆14Updated 3 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- ☆11Updated last year
- ☆16Updated 2 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆14Updated last year
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆9Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated last month
- ☆14Updated 3 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- docking visualization with py3dmol and streamlit☆23Updated 4 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆29Updated 3 years ago
- Code for "De novo molecular design with chemical language models"☆13Updated 3 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 6 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆25Updated 3 years ago
- ☆27Updated last year
- ☆23Updated 3 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 8 months ago