meyresearch / ActiveLearning_BindingAffinityLinks
Benchmarking active learning protocols for ligand binding affinity prediction
☆12Updated last year
Alternatives and similar repositories for ActiveLearning_BindingAffinity
Users that are interested in ActiveLearning_BindingAffinity are comparing it to the libraries listed below
Sorting:
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 6 months ago
- ☆18Updated 3 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 7 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated 2 years ago
- ☆21Updated 9 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆16Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 6 months ago
- ☆22Updated 2 years ago
- ☆26Updated 2 years ago
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- ☆13Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- Automatically exported from code.google.com/p/pyplif☆10Updated 6 years ago
- Multiscale Simulation Tool for Backmapping☆19Updated 3 weeks ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 2 weeks ago
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 4 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆15Updated last year
- ☆12Updated 2 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆14Updated 3 weeks ago
- ☆22Updated 9 months ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆16Updated 3 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 4 months ago
- ☆17Updated 2 months ago
- ☆20Updated last year