Novartis / pQSAR
Massively multitask stacked model for predicting activity of thousands of biological assays
☆34Updated 3 years ago
Alternatives and similar repositories for pQSAR
Users that are interested in pQSAR are comparing it to the libraries listed below
Sorting:
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated last month
- Open-source tool for synthons-based library design.☆79Updated 4 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- ☆32Updated last month
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- ☆34Updated last year
- ☆89Updated 2 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated last week
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆68Updated 2 months ago
- Ligand bioactivity prediction☆57Updated 9 months ago
- JAEGER is a deep generative approach for small-molecule design☆27Updated 3 years ago
- Thompson Sampling☆66Updated last week
- Materials from the 2023 RDKit UGM☆34Updated last year
- RF-Score-VS binary☆31Updated 6 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆38Updated last year
- pqsar2cpd is a deep learning algorithm for translation of activity profiles into novel molecules.☆30Updated last year
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆29Updated last year
- ☆79Updated 8 months ago
- ☆73Updated last year
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated 2 weeks ago
- ☆56Updated 2 years ago
- ☆23Updated last year
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years 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
- Fully automated high-throughput MD pipeline☆60Updated this week
- Ligand-Protein Interaction Mapping☆50Updated 2 weeks ago