jenniening / deltaVinaXGB
This is a machine-learning based protein-ligand scoring function.
☆48Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for deltaVinaXGB
- ☆14Updated 2 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆108Updated last year
- 3D ligand-based pharmacophore modeling☆46Updated last year
- This is a deep learning model used to predict molecular energy☆13Updated 5 years ago
- Python package to facilitate the use of popular docking software☆14Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆83Updated last month
- The graph-convolutional neural network for pka prediction☆64Updated 10 months ago
- ☆84Updated last year
- ☆28Updated 2 years ago
- ☆55Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 3 years ago
- MD pharmacophores and virtual screening☆32Updated 10 months ago
- ☆56Updated 8 months ago
- a tool for protein-ligand binding affinity prediction☆34Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆36Updated last year
- Graph variational encoders for drug engineering and potentiation☆26Updated last year
- AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…☆32Updated this week
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆60Updated 4 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆38Updated this week
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆47Updated last week
- ☆23Updated 9 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆29Updated last week
- Python for chemoinformatics☆50Updated 5 years ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆51Updated 2 weeks ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated 8 months ago
- Thompson Sampling☆52Updated last month
- ☆16Updated 2 years ago
- ☆26Updated last year
- ☆30Updated 7 months ago