jenniening / deltaVinaXGBLinks
This is a machine-learning based protein-ligand scoring function.
☆52Updated 5 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
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- ☆17Updated 9 months ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆81Updated 4 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 5 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆54Updated last week
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- pythonic interface to virtual screening software☆91Updated last month
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- ☆96Updated 8 months ago
- 3D pharmacophore signatures and fingerprints☆108Updated 5 months ago
- ☆58Updated 2 years ago
- ☆55Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆125Updated 2 years ago
- ☆40Updated 7 months ago
- ☆47Updated 5 years ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆61Updated 3 months ago
- ☆42Updated 3 years ago
- Kinase-focused fragment library☆66Updated 2 weeks ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- ☆33Updated last year
- ☆76Updated 2 years ago
- Extended Connectivity Interaction Features☆31Updated 4 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- ☆40Updated 2 years ago
- ☆32Updated 3 years ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆69Updated 7 months ago