reymond-group / PeptideDesignGALinks
☆16Updated 4 years ago
Alternatives and similar repositories for PeptideDesignGA
Users that are interested in PeptideDesignGA are comparing it to the libraries listed below
Sorting:
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆19Updated 7 years ago
- ☆31Updated 7 years ago
- ☆37Updated 4 years ago
- De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors☆20Updated 8 months ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Updated 4 years ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆28Updated 2 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆13Updated 4 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated last month
- A Molecular Benchmark for Disease and Target Based Machine Learning☆25Updated 3 years ago
- pains filter using rdktit☆11Updated 10 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 2 years ago
- faster docking☆19Updated 4 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 4 years ago
- ☆12Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- A fork of Autodock Vina for DeltaVina scoring function☆8Updated 8 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Updated 3 years ago
- PCA and normal mode analysis of proteins☆17Updated last year
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆19Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago