SMVDGroup / SCORCHLinks
Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.2022.07.001
☆18Updated 3 years ago
Alternatives and similar repositories for SCORCH
Users that are interested in SCORCH 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
- ☆17Updated 3 years ago
- ☆14Updated 3 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Computational Analysis of Novel Drug Opportunities☆40Updated this week
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆25Updated 3 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- ☆13Updated 4 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 4 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- Data repository for pkasolver☆13Updated 3 years ago
- Kinome-wide structural pocket similarity☆10Updated 3 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 7 years ago
- ☆14Updated 2 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- Paper for release☆11Updated 4 years ago
- Scripts to do docking, single virtual screening, and etc.☆21Updated 2 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Updated last month
- Perform probe-guided blind docking with FTMap and DOCK6☆10Updated 2 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆44Updated 5 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Generative RNN for molecule de novo design☆20Updated 3 years ago
- Coloring molecules with explainable artificial intelligence☆16Updated 4 years ago
- GNN enabled surrogate modeling for chemical docking☆15Updated 3 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 5 years ago
- ☆10Updated 7 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 3 years ago
- Code available for the quantitative pharmacophores☆12Updated 3 years ago
- ☆23Updated 4 years ago
- A bridge between Biotite and OpenMM☆15Updated 9 months ago