polaris-hub / polaris-method-comparison
Experiments for the method comparison paper.
☆27Updated 4 months ago
Alternatives and similar repositories for polaris-method-comparison:
Users that are interested in polaris-method-comparison are comparing it to the libraries listed below
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆38Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆32Updated last month
- ☆34Updated last year
- ☆52Updated 2 months ago
- Thompson Sampling☆66Updated 3 weeks ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Open-source tool for synthons-based library design.☆79Updated 4 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated this week
- Python-based GUI to collect Feedback of Chemist in Molecules☆49Updated 6 months ago
- Mordred port in cpp☆48Updated 2 months ago
- An open library to work with pharmacophores.☆45Updated last year
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆30Updated 2 months ago
- ☆37Updated 5 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated this week
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated 11 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆42Updated 3 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆17Updated last year
- ☆88Updated 2 months ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated last month
- ☆23Updated last year
- Quick mapping of Uniprot sequences to PDB structures☆31Updated last month
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆53Updated 3 months ago
- Fully automated high-throughput MD pipeline☆60Updated this week
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆45Updated 4 years ago
- Kinase-focused fragment library☆65Updated 3 months ago