alberdom88 / moo-denovoLinks
Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization
☆13Updated 5 years ago
Alternatives and similar repositories for moo-denovo
Users that are interested in moo-denovo are comparing it to the libraries listed below
Sorting:
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- pains filter using rdktit☆11Updated 10 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 4 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 2 months ago
- ☆12Updated 4 years ago
- ☆12Updated 3 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 2 years ago
- ☆9Updated 3 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- AutoCorrelation of Pharmacophore Features☆15Updated 2 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 8 months 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
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 4 years ago
- ☆12Updated 6 years ago
- ☆19Updated 7 months ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated 2 months ago
- A script using RDKit to reproduce the BBB score reported by Gupta.☆11Updated 4 years ago
- Tautomer ratios in solution☆26Updated 3 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆13Updated last year
- ☆26Updated 2 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago