ShirleyWISiu / LigTMapLinks
LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.
☆15Updated 4 years ago
Alternatives and similar repositories for LigTMap
Users that are interested in LigTMap are comparing it to the libraries listed below
Sorting:
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 4 years ago
- ☆16Updated 2 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆17Updated 2 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 4 years ago
- Perform probe-guided blind docking with FTMap and DOCK6☆10Updated 2 years ago
- Graph Neural Networks for Drug Efficacy Prediction☆11Updated 2 years ago
- ☆14Updated 2 years ago
- ☆17Updated 2 years ago
- Computational Analysis of Novel Drug Opportunities☆39Updated 2 months ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆18Updated 2 weeks ago
- ☆14Updated 3 years ago
- Modeling framework for eTRANSAFE project☆13Updated last month
- GNN enabled surrogate modeling for chemical docking☆14Updated 2 years ago
- allows MAGMa metabolite identification with dynamic parameter selection☆9Updated 6 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆26Updated last week
- Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…☆14Updated 4 years ago
- ☆13Updated 3 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆15Updated last year
- ChEMBL Similarity Search☆17Updated 4 years ago
- Using Jupyter Notebooks for Re-training Machine Learning Models☆9Updated 3 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 2 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- An experimental package for deep learning for molecular docking☆20Updated 5 years ago
- ☆10Updated 6 years ago
- Paper for release☆11Updated 3 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Updated 2 years ago