totient-bio / gatnn-vsLinks
Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning
☆21Updated 4 years ago
Alternatives and similar repositories for gatnn-vs
Users that are interested in gatnn-vs are comparing it to the libraries listed below
Sorting:
- Generative models of chemical data for PaccMann^RL☆14Updated 2 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆18Updated last month
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆22Updated 9 months ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- Drug-Likeness☆16Updated 2 years ago
- ☆21Updated 2 years ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆21Updated 2 years ago
- ☆17Updated 2 years ago
- ☆24Updated last year
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- ☆39Updated 4 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- ☆12Updated 4 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- ☆26Updated 2 years ago
- Model to predict kinase-ligand pKi values.☆12Updated 2 years ago