jscant / PointVSLinks
SE(3)-equivariant point cloud networks for virtual screening
☆20Updated 2 years ago
Alternatives and similar repositories for PointVS
Users that are interested in PointVS are comparing it to the libraries listed below
Sorting:
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆44Updated 2 years ago
- ☆11Updated 11 months ago
- ☆23Updated last year
- ☆14Updated 3 years ago
- Cython implementation of PDB -> DataFrame parsing☆23Updated 2 years ago
- Protein surface topographical mapping tool☆28Updated last year
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22Updated 3 years ago
- A geometry-complete SE(3)-equivariant perceptron network (GCPNet) for 3D graphs. (Bioinformatics)☆47Updated 3 months ago
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆30Updated last week
- Tautomer ratios in solution☆26Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- Guided Conditional Wasserstein GAN for De Novo Protein Design☆37Updated 4 years ago
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated last week
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Bayesian Optimization with Pretrained Protein Sequence Models☆56Updated last year
- dMaSIF implementation for google colab☆32Updated 2 years ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Updated 2 years ago
- Voronota is a software tool for analyzing three-dimensional structures of biological macromolecules using the Voronoi diagram of atomic b…☆35Updated this week
- GNN enabled surrogate modeling for chemical docking☆14Updated 2 years ago
- ☆28Updated last year
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Deep learning for compound price prediction☆19Updated 11 months ago
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆30Updated last year
- ☆26Updated last year
- ☆48Updated 7 months ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Spatiotemporal identification of druggable binding sites using deep learning☆22Updated 4 years ago
- ☆37Updated 4 years ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆26Updated last year