mhlee216 / Biodegradability_Prediction_QSAR_GCN
Code for "A Comparative Study of the Performance for Predicting Biodegradability Classification: The Quantitative Structure–Activity Relationship Model vs the Graph Convolutional Network" (https://doi.org/10.1021/acsomega.1c06274)
☆9Updated 2 years ago
Alternatives and similar repositories for Biodegradability_Prediction_QSAR_GCN:
Users that are interested in Biodegradability_Prediction_QSAR_GCN are comparing it to the libraries listed below
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- ☆11Updated last year
- Code for "IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep L…☆10Updated 2 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆9Updated 5 months ago
- BayeshERG Official Repository☆14Updated last year
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation☆16Updated last year
- ☆12Updated 3 years ago
- ☆14Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- ☆12Updated 3 years ago
- ☆14Updated 2 years ago
- Prediction of anti-breast cancer active molecules.☆7Updated 2 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Updated 2 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆13Updated 4 years ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆14Updated 5 months ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 8 months ago
- Code for "De novo molecular design with chemical language models"☆13Updated 3 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means☆16Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆42Updated 2 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- ☆21Updated last year
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆11Updated 3 years ago
- GraphRXN☆27Updated last year
- Generative models of chemical data for PaccMann^RL☆14Updated last year
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆13Updated 4 years ago
- ☆12Updated 3 years ago
- ☆10Updated 6 years ago
- Python API for Pharmer☆12Updated 5 years ago