oxpig / fragment-ranking
A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results of fragment screens on many diverse targets, this method has been shown to select a set of functionally diverse fragments that can get information more efficiently from new targets.
☆9Updated 2 years ago
Alternatives and similar repositories for fragment-ranking:
Users that are interested in fragment-ranking are comparing it to the libraries listed below
- ☆12Updated 10 months ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Python API for Pharmer☆11Updated 5 years ago
- ☆9Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated this week
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆15Updated 10 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 3 years ago
- ☆13Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆13Updated last month
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆10Updated 6 years ago
- ☆26Updated 2 years ago
- ☆12Updated 2 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated 2 weeks ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆17Updated 4 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆13Updated 11 months ago
- Protein surface topographical mapping tool☆27Updated last year
- ☆17Updated 5 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated this week
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆12Updated 3 years ago
- ☆23Updated 4 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- ☆16Updated 2 years ago
- ☆13Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated 2 months ago
- ☆16Updated 2 years ago