rinikerlab / overlapping_assaysLinks
Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
☆41Updated last year
Alternatives and similar repositories for overlapping_assays
Users that are interested in overlapping_assays are comparing it to the libraries listed below
Sorting:
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- An open library to work with pharmacophores.☆46Updated 2 years ago
- Fully automated high-throughput MD pipeline☆80Updated last month
- ☆47Updated 5 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆55Updated 3 weeks ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Experiments for the method comparison paper.☆34Updated 3 weeks ago
- Fully automated docking pipeline (can be run in distributed environments)☆51Updated last month
- ☆88Updated last year
- ☆51Updated 5 months ago
- Thompson Sampling☆76Updated 5 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆54Updated 6 months ago
- ☆35Updated last year
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 8 months ago
- ☆76Updated 2 years ago
- Kinase-focused fragment library☆66Updated last week
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆32Updated 4 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆56Updated 5 months ago
- Machine learning accelerated docking screens☆62Updated 9 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆28Updated 3 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year
- ☆67Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 7 months ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- ☆58Updated 2 years ago
- ☆27Updated 2 years ago
- ☆58Updated 7 months ago