reymond-group / PeptideDesignGA
☆15Updated 4 years ago
Alternatives and similar repositories for PeptideDesignGA:
Users that are interested in PeptideDesignGA are comparing it to the libraries listed below
- 2018 RDKit UGM☆14Updated 6 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆26Updated 2 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- ☆17Updated 11 months ago
- ☆13Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated 11 months ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 9 months ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- ☆10Updated last year
- De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors☆18Updated 2 months ago
- ☆26Updated 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
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 6 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.☆22Updated 2 years ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Updated 3 years ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆13Updated 2 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆30Updated 4 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆18Updated 2 years ago
- pains filter using rdktit☆11Updated 9 years ago
- AutoCorrelation of Pharmacophore Features☆15Updated last year
- ☆14Updated 3 years ago
- ☆28Updated 2 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year