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
- ☆32Updated last week
- JAEGER is a deep generative approach for small-molecule design☆27Updated 3 years ago
- ☆85Updated 2 months ago
- RF-Score-VS binary☆31Updated 6 years ago
- 3D diverse conformers generation using rdkit☆23Updated 3 years ago
- The code for the QuickVina homepage.☆33Updated 2 years ago
- An open library to work with pharmacophores.☆45Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆68Updated last month
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated 2 weeks ago
- Write reproducible code for getting and processing ChEMBL☆75Updated 2 months ago
- Fully automated high-throughput MD pipeline☆60Updated last month
- ☆34Updated last year
- Open-source tool for synthons-based library design.☆79Updated 3 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆65Updated 10 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- cime public repository☆33Updated 2 years ago
- ☆51Updated 2 years ago
- Experiments for the method comparison paper.☆27Updated 4 months ago
- ☆52Updated 2 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated last month
- Screening protocol with AUTODOCK-GPU☆11Updated 2 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- Thompson Sampling☆66Updated 2 weeks ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- ☆56Updated 2 years ago
- rdkit scripts making life easier☆69Updated 2 weeks ago