nanxstats / logd74Links
A high-quality hand-curated logD7.4 dataset of 1,130 compounds
☆20Updated 7 years ago
Alternatives and similar repositories for logd74
Users that are interested in logd74 are comparing it to the libraries listed below
Sorting:
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆24Updated 5 months ago
- 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
- ☆17Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆44Updated 5 years ago
- docking visualization with py3dmol and streamlit☆24Updated 4 years ago
- Cloud-based Drug Binding Structure Prediction☆38Updated 6 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- ☆14Updated 3 years ago
- Web cards/apps describing peptides☆30Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 3 months ago
- ☆28Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆41Updated last year
- ☆28Updated 2 years ago
- ☆23Updated 4 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆32Updated 5 years ago
- Graph neural network for predicting NMR chemical shifts☆52Updated 3 years ago
- Binding Affinity Prediction using Deep learning models☆12Updated 4 years ago
- Structure-informed machine learning for kinase modeling☆57Updated last week
- Computational Analysis of Novel Drug Opportunities☆39Updated 3 months ago
- Write reproducible code for getting and processing ChEMBL☆80Updated this week
- Molecular docking with Alchemical Interaction Grids☆29Updated 2 weeks ago
- ☆30Updated 4 months ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆17Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- Reaction SMILES-AA mapping via language modelling☆29Updated last year
- faster docking☆19Updated 4 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago