ShirleyWISiu / LigTMapLinks
LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.
☆16Updated 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 5 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 3 years ago
- Computational Analysis of Novel Drug Opportunities☆40Updated last month
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 5 years ago
- ☆14Updated 3 years ago
- ☆17Updated 2 years ago
- ☆13Updated 4 years ago
- ☆17Updated 2 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- 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 5 years ago
- ☆14Updated 2 years ago
- KDS software for Kinase Drug Selectivity☆11Updated 2 years ago
- Graph Neural Networks for Drug Efficacy Prediction☆11Updated 3 years ago
- ABC of chemoinformatics☆19Updated 7 years ago
- Perform probe-guided blind docking with FTMap and DOCK6☆10Updated 2 years ago
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆23Updated 3 months ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆26Updated last month
- A package for MD, Docking and Machine learning drug discovery pipeline☆44Updated 5 years ago
- GNN enabled surrogate modeling for chemical docking☆15Updated 3 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆32Updated last week
- a protein descriptor for site prediction☆16Updated 6 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Updated 3 weeks ago
- A Deep Learning Framework for Allosteric Site Prediction☆14Updated 6 months ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆21Updated 3 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 3 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆19Updated 2 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- Official Implementation of CompassDock☆21Updated last year