PaccMann / paccmann_kinase_binding_residuesLinks
Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pubs.acs.org/doi/10.1021/acs.jcim.1c00889
☆36Updated 2 years ago
Alternatives and similar repositories for paccmann_kinase_binding_residues
Users that are interested in paccmann_kinase_binding_residues are comparing it to the libraries listed below
Sorting:
- ☆28Updated 2 years ago
- ☆38Updated 4 years ago
- ☆37Updated 4 years ago
- Model to predict kinase-ligand pKi values.☆12Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆28Updated last year
- ☆74Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆66Updated 4 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆40Updated last year
- MoleculeNet benchmark dataset & MolMapNet dataset☆64Updated 3 years ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- ☆46Updated 2 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆29Updated last year
- ☆37Updated 4 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- RXN for biochemical reactions☆69Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆90Updated 2 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- ☆25Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- ☆33Updated last year
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆78Updated last year
- ☆15Updated 7 months ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆37Updated 3 weeks ago