volkamerlab / kissim_app
Kinome-wide structural pocket similarity
☆10Updated last year
Related projects ⓘ
Alternatives and complementary repositories for kissim_app
- ☆13Updated 3 years ago
- ☆11Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 2 years ago
- Python API for Pharmer☆11Updated 5 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- ☆18Updated last year
- Prediction of Absolute Ligand-Protein Binding Affinity☆5Updated 3 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated last year
- ☆9Updated 3 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆17Updated last month
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆17Updated last week
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆12Updated last month
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆14Updated 6 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 6 months ago
- ☆30Updated 7 months ago
- Collection of scripts / notebooks to reliably select datasets☆27Updated 9 months ago
- ☆18Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 5 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆17Updated last year
- ☆14Updated 2 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆9Updated 2 years ago
- ☆18Updated last year
- ☆26Updated last year
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆9Updated 6 months ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 2 weeks ago
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- ☆44Updated 4 years ago