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
☆17Updated 2 years ago
Alternatives and similar repositories for SCORCH
Users that are interested in SCORCH are comparing it to the libraries listed below
Sorting:
- ☆14Updated 3 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆26Updated 2 weeks ago
- GNN enabled surrogate modeling for chemical docking☆15Updated 3 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 5 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 4 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- Computational Analysis of Novel Drug Opportunities☆40Updated 2 weeks ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Python API for Pharmer☆12Updated 6 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Updated 2 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
- ☆10Updated 6 years ago
- Cloud-based Drug Binding Structure Prediction☆39Updated last week
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆27Updated 7 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆18Updated last month
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆44Updated 5 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated last year
- Flexible Artificial Intelligence Docking☆17Updated 2 months ago
- ☆17Updated 2 years ago
- Scripts to do docking, single virtual screening, and etc.☆20Updated last year
- Generative RNN for molecule de novo design☆20Updated 3 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 7 months ago
- De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors☆20Updated last year
- ☆14Updated 2 years ago