zqfang / drugaiLinks
Graph Neural Networks for Drug Efficacy Prediction
☆11Updated 2 years ago
Alternatives and similar repositories for drugai
Users that are interested in drugai are comparing it to the libraries listed below
Sorting:
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 4 years ago
- ☆10Updated 6 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 2 months ago
- Toolkit for synthesis planning☆18Updated this week
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Updated 4 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 4 years ago
- HoTS: Sequence-based prediction of binding regions and drug-target interactions.☆26Updated 2 years ago
- This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals…☆8Updated 3 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆18Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22Updated 3 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- ☆13Updated 3 years ago
- A unified and modular interface to homology modelling software☆11Updated last year
- ☆16Updated 2 years ago
- An MPI based parallel implementation of Autodock Vina☆16Updated 5 years ago
- For the purpose of post progressing of MD carried by gromacs☆22Updated last month
- ☆20Updated 2 years ago
- ☆11Updated last year
- ☆9Updated 3 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Updated 3 weeks ago
- Deep Binding Structure RMSD Prediction☆22Updated 4 years ago
- Python API for Pharmer☆12Updated 6 years ago
- ☆25Updated 3 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- Python code to automatically interact with PDBePISA web server☆11Updated 3 years ago