idrugLab / ChemBC
Prediction of anti-breast cancer active molecules.
☆7Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for ChemBC
- ☆14Updated 2 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 3 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆12Updated last week
- ☆26Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆31Updated 10 months ago
- ☆12Updated 2 years ago
- ☆18Updated last year
- Python API for Pharmer☆11Updated 5 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆16Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆9Updated 6 months ago
- Junction-tree variational auto-encoder for Python 3 (https://arxiv.org/abs/1802.04364)☆9Updated 3 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated this week
- ☆9Updated 5 years ago
- Code for "De novo molecular design with chemical language models"☆12Updated 3 years ago
- ☆9Updated 3 years ago
- Generative Adversarial Network: Optimization in Targeted Design☆12Updated 2 years ago
- ☆16Updated last year
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆19Updated last year
- ☆14Updated 2 years ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆11Updated last year
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆15Updated last year
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆13Updated 4 years ago
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆19Updated 3 months ago
- My (small) research project in solubility of drug-like molecules☆18Updated 3 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆19Updated 2 weeks ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- ☆22Updated this week
- Code for "IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep L…☆8Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year