jenniening / deltaVinaXGBLinks
This is a machine-learning based protein-ligand scoring function.
☆52Updated 4 years ago
Alternatives and similar repositories for deltaVinaXGB
Users that are interested in deltaVinaXGB are comparing it to the libraries listed below
Sorting:
- ☆38Updated 4 years ago
- ☆30Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆32Updated 3 years ago
- ☆58Updated 2 years ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆81Updated 4 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆46Updated 2 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆54Updated 3 months ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- ☆40Updated 6 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- ☆28Updated 3 years ago
- ☆17Updated 8 months ago
- ☆33Updated last year
- ☆96Updated 7 months ago
- 3D ligand-based pharmacophore modeling☆50Updated 5 months ago
- ☆42Updated 3 years ago
- pythonic interface to virtual screening software☆90Updated last month
- ☆37Updated 4 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆55Updated last year
- Extended Connectivity Interaction Features☆31Updated 4 years ago
- ☆19Updated 3 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 7 months ago
- Python package to facilitate the use of popular docking software☆16Updated 2 years ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆35Updated 2 months ago
- Simple protein-ligand complex simulation with OpenMM☆89Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆22Updated last year
- ☆78Updated 3 years ago