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
- ☆11Updated 2 years ago
- ☆14Updated 3 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 3 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- ☆16Updated last year
- Shows some of the ways molecule generation and optimization can go wrong☆17Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- ☆17Updated 2 years ago
- ☆23Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 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
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- Hierarchical template correction for chemical reactions☆16Updated last year
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Updated 3 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- Code for "De novo molecular design with chemical language models"☆13Updated 3 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Updated 5 years ago
- Data repository for pkasolver☆13Updated 3 years ago
- ☆13Updated 4 years ago
- GNN enabled surrogate modeling for chemical docking☆15Updated 2 years ago
- ☆13Updated 2 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 2 weeks ago
- ☆14Updated 2 years ago