ShirleyWISiu / LigTMap
LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.
☆13Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for LigTMap
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆14Updated 4 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆16Updated last year
- ☆14Updated 2 years ago
- Official Implementation of CompassDock☆14Updated last month
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆24Updated 3 months ago
- ☆22Updated last week
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 3 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Updated last year
- PyMOL Plugin for displaying polar contacts☆16Updated 5 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆13Updated 4 years ago
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆13Updated 4 months ago
- MEGADOCK on Google Colaboratory☆14Updated last year
- ☆10Updated 2 years ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆11Updated this week
- Paper for release☆11Updated 3 years ago
- ☆21Updated 3 years ago
- Computational Analysis of Novel Drug Opportunities☆35Updated this week
- Auto in silico Consensus Inverse Docking(ACID) is a web server mainly for drug repurposing based on the consensus inverse docking method…☆11Updated 5 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆24Updated last month
- ☆9Updated 5 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆24Updated 3 years ago
- ABC of chemoinformatics☆18Updated 6 years ago
- Workshops on Computational Biology organized by our lab☆10Updated 7 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Updated last year
- ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)☆16Updated 9 months ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆21Updated 2 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 2 years ago
- ☆27Updated 6 months ago
- Ligand binding site prediction and virtual screening☆12Updated 6 years ago