idrugLab / ChemBC
Prediction of anti-breast cancer active molecules.
☆7Updated 2 years ago
Alternatives and similar repositories for ChemBC:
Users that are interested in ChemBC are comparing it to the libraries listed below
- ☆15Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- ☆26Updated last year
- Molecular SMILE generation with recurrent neural networks☆19Updated 6 months ago
- Generative Adversarial Network: Optimization in Targeted Design☆13Updated 2 years ago
- ☆19Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆33Updated last year
- ☆12Updated 2 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17Updated 2 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated 10 months ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 3 months ago
- Python API for Pharmer☆11Updated 5 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 4 months ago
- Smash molecule and obtain significant fragments☆17Updated 3 years ago
- Junction-tree variational auto-encoder for Python 3 (https://arxiv.org/abs/1802.04364)☆9Updated 3 years ago
- ☆10Updated 5 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- ☆24Updated 2 years ago
- Code for "IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep L…☆10Updated last year
- ☆25Updated 8 months ago
- ☆9Updated 3 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆14Updated 4 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- ☆19Updated 5 months ago
- Machine learning accelerated docking screens☆27Updated last month
- ☆12Updated 3 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆22Updated 4 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆24Updated 2 years ago
- Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…☆14Updated 2 years ago