PatWalters / practical_cheminformatics_postsLinks
Practical Cheminformatics Blog Posts
☆67Updated last week
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:
- ☆77Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 10 months ago
- ☆92Updated last year
- Machine learning accelerated docking screens☆68Updated 11 months ago
- ☆66Updated 4 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆44Updated 2 years ago
- Kinase-focused fragment library☆67Updated last month
- Open-source tool for synthons-based library design.☆85Updated last year
- pythonic interface to virtual screening software☆91Updated 4 months ago
- ☆101Updated 10 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Updated 4 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated 2 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 8 years ago
- ☆29Updated 2 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- ☆35Updated last year
- ☆31Updated 2 years ago
- The official repository of Uni-pKa☆91Updated 9 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Mordred port in cpp☆52Updated 10 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆93Updated last month
- Computational Chemistry Workflows☆56Updated 3 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Conformer multi-instance machine Learning☆59Updated 3 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated 2 weeks ago
- An open library to work with pharmacophores.☆48Updated 2 years ago