shiwentao00 / Pocket2DrugLinks
Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.
☆22Updated 3 years ago
Alternatives and similar repositories for Pocket2Drug
Users that are interested in Pocket2Drug are comparing it to the libraries listed below
Sorting:
- a protein descriptor for site prediction☆16Updated 6 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 4 months ago
- Spatiotemporal identification of druggable binding sites using deep learning☆22Updated 4 years ago
- MEGADOCK on Google Colaboratory☆18Updated 2 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆26Updated 6 months ago
- ☆14Updated 3 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆23Updated 2 years ago
- GCN implementation for RNA-small molecule binding prediction. (https://academic.oup.com/nar/article/48/14/7690/5870337)☆16Updated last year
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- ☆14Updated 3 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆44Updated 2 years ago
- HoTS: Sequence-based prediction of binding regions and drug-target interactions.☆28Updated 2 years ago
- Graph Neural Networks for Drug Efficacy Prediction☆11Updated 3 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 2 weeks ago
- Rosetta FunFolDes – a general framework for the computational design of functional proteins.☆21Updated 6 years ago
- De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors☆20Updated 11 months ago
- ☆18Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- De novo design of small molecule binding sites into proteins☆12Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated 2 years ago
- Ligand binding site prediction and virtual screening☆12Updated 6 years ago
- ESM-driven Pocket Cross Similarity☆13Updated 2 months ago
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated this week
- ☆16Updated last year
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 4 years ago
- A Deep Learning Framework for Allosteric Site Prediction☆13Updated 4 months ago
- ☆13Updated 4 years ago
- HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means☆15Updated last year