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:
- ☆14Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- SE(3)-equivariant point cloud networks for virtual screening☆20Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated last month
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- HoTS: Sequence-based prediction of binding regions and drug-target interactions.☆26Updated 2 years ago
- Python package to atom map, correct and suggest enzymatic reactions☆38Updated last year
- ☆38Updated 4 years ago
- ☆25Updated 3 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆24Updated 2 weeks ago
- ☆14Updated 3 years ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆26Updated 3 weeks ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- Autoregressive fragment-based diffusion for target-aware ligand design☆29Updated last year
- ☆17Updated 3 years ago
- ☆20Updated 2 years ago
- MEGADOCK on Google Colaboratory☆17Updated last year
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Updated 4 years ago
- ☆20Updated 4 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆12Updated last year
- NodeCoder is a general framework based on graph convolutional neural network for protein function prediction.☆33Updated last year
- dMaSIF implementation for google colab☆32Updated 2 years ago
- ☆23Updated last year
- HELM-GPT: de novo macrocyclic peptide design using generative pre-trained transformer☆25Updated 11 months ago
- ☆35Updated 3 weeks ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆26Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆16Updated 3 weeks ago
- Physical energy function for protein sequence design☆30Updated 2 years ago