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
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- Python API for Pharmer☆12Updated 6 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- ☆20Updated 2 years ago
- Model to predict kinase-ligand pKi values.☆12Updated 2 years ago
- ☆20Updated 7 months ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆20Updated last year
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆36Updated 2 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- ☆38Updated 4 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Updated 2 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 2 months ago
- Code for "De novo molecular design with chemical language models"☆13Updated 3 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 5 months ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- ☆17Updated 2 years ago
- ☆12Updated 3 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated last year
- cime public repository☆33Updated 2 years ago