ifyoungnet / ADMETlab
A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
☆65Updated 10 months ago
Alternatives and similar repositories for ADMETlab:
Users that are interested in ADMETlab are comparing it to the libraries listed below
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- ☆85Updated 2 months ago
- ☆28Updated last year
- ☆51Updated 2 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Accurate ADMET Prediction with XGBoost☆34Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆48Updated last year
- Kinase-focused fragment library☆65Updated 2 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated 3 weeks ago
- ☆37Updated 2 years ago
- ☆38Updated last year
- The graph-convolutional neural network for pka prediction☆76Updated last year
- MD pharmacophores and virtual screening☆33Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- 3D pharmacophore signatures and fingerprints☆103Updated 3 months ago
- Open-source tool for synthons-based library design.☆79Updated 3 months ago
- Fully automated high-throughput MD pipeline☆59Updated 3 weeks ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated last month
- Smash molecule and obtain significant fragments☆17Updated 3 years ago
- ☆56Updated 2 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆70Updated 2 months ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆79Updated 4 years ago
- An integrated negative design python library for desirable HTS/VS database design☆45Updated 2 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- ☆73Updated last year
- De novo drug design with deep interactome learning☆33Updated 10 months ago
- Speed virtual screening by 50X☆93Updated 2 years ago
- Python package to facilitate the use of popular docking software☆16Updated last year
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆58Updated 2 years ago
- ☆31Updated 5 years ago