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:
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- 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
- ☆9Updated 3 years ago
- Code for "De novo molecular design with chemical language models"☆13Updated 3 years ago
- ☆14Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Python API for Pharmer☆12Updated 6 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆14Updated 2 months ago
- ☆28Updated last year
- docking visualization with py3dmol and streamlit☆23Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆12Updated last year
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 6 years ago
- Model to predict kinase-ligand pKi values.☆12Updated last year
- ☆14Updated last year
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 2 years ago
- ☆11Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆15Updated 3 weeks ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- ☆16Updated 2 years ago
- ☆16Updated 2 years ago
- ☆12Updated 2 years ago
- ☆23Updated 3 years ago