CADD-SC / ADMET_Prediction_ModelsLinks
☆12Updated last month
Alternatives and similar repositories for ADMET_Prediction_Models
Users that are interested in ADMET_Prediction_Models are comparing it to the libraries listed below
Sorting:
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 2 months ago
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- ☆13Updated 10 months ago
- ☆11Updated last year
- Benchmarking active learning protocols for ligand binding affinity prediction☆12Updated last year
- ☆19Updated 7 months ago
- ☆16Updated 2 years ago
- ☆9Updated 3 years ago
- ☆12Updated last year
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆20Updated last year
- ☆14Updated 3 years ago
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆18Updated 2 years ago
- KDS software for Kinase Drug Selectivity☆11Updated 2 years ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆11Updated 3 years ago
- Tools for molecular Docking☆22Updated 2 weeks ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- ☆19Updated 10 months ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 8 months ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- Paper for release☆11Updated 3 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 4 months ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 10 months ago
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Updated last year
- ☆12Updated 8 months ago
- ☆16Updated 3 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆26Updated last week