rinikerlab / overlapping_assaysLinks
Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
☆40Updated 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.☆81Updated 8 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆35Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Experiments for the method comparison paper.☆31Updated last month
- ☆55Updated 2 weeks ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- ☆46Updated 4 years ago
- ☆51Updated 4 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- Thompson Sampling☆74Updated 4 months ago
- 3D ligand-based pharmacophore modeling☆50Updated 4 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆85Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 5 months ago
- ☆64Updated 4 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆48Updated this week
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- ☆22Updated 2 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- ☆76Updated 2 years ago
- ☆56Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 6 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 4 months ago
- Open-source online virtual screening tools for large databases☆29Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Kinase-focused fragment library☆65Updated last week