Novartis / pQSARLinks
Massively multitask stacked model for predicting activity of thousands of biological assays
☆34Updated 4 years ago
Alternatives and similar repositories for pQSAR
Users that are interested in pQSAR are comparing it to the libraries listed below
Sorting:
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated last week
- The code for the QuickVina homepage.☆36Updated 3 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated 2 months ago
- JAEGER is a deep generative approach for small-molecule design☆30Updated 4 years ago
- ☆52Updated 3 years ago
- ☆31Updated last year
- ☆100Updated 10 months ago
- Conformer multi-instance machine Learning☆59Updated 3 months ago
- Open-source online virtual screening tools for large databases☆34Updated last week
- Open-source tool for synthons-based library design.☆84Updated 11 months ago
- ☆22Updated 2 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆42Updated last year
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 7 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- ☆55Updated 3 weeks ago
- 3D pharmacophore signatures and fingerprints☆111Updated 7 months ago
- DeltaVina scoring function☆42Updated 8 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- ☆35Updated last year
- Fully automated high-throughput MD pipeline☆86Updated this week
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆68Updated 3 years ago
- ☆32Updated 8 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆56Updated last week
- 3D ligand-based pharmacophore modeling☆52Updated 7 months ago
- Cloud-based Drug Binding Structure Prediction☆45Updated last month
- RF-Score-VS binary☆31Updated 7 years ago
- ☆77Updated 2 years ago
- Extended Connectivity Interaction Features☆31Updated 4 years ago