PatWalters / practical_cheminformatics_postsLinks
Practical Cheminformatics Blog Posts
☆61Updated 2 weeks ago
Alternatives and similar repositories for practical_cheminformatics_posts
Users that are interested in practical_cheminformatics_posts are comparing it to the libraries listed below
Sorting:
- ☆75Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆46Updated 4 months ago
- ☆80Updated 10 months ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 3 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- ☆91Updated 4 months ago
- Mordred port in cpp☆49Updated 3 months ago
- ☆57Updated 2 years ago
- Open-source tool for synthons-based library design.☆79Updated 5 months ago
- pythonic interface to virtual screening software☆87Updated 2 years ago
- ☆45Updated 4 years ago
- Kinase-focused fragment library☆65Updated this week
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆34Updated last year
- Python for chemoinformatics☆51Updated 6 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- ☆37Updated last year
- Machine learning accelerated docking screens☆54Updated 5 months ago
- An open library to work with pharmacophores.☆45Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆24Updated 2 years ago
- Thompson Sampling☆69Updated last month
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆39Updated last year
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆62Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated 3 weeks ago