MolecularAI / DockStream
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
☆116Updated 2 years ago
Alternatives and similar repositories for DockStream:
Users that are interested in DockStream are comparing it to the libraries listed below
- ☆124Updated 2 years ago
- ☆85Updated last month
- 3D pharmacophore signatures and fingerprints☆102Updated 2 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆63Updated 9 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated last week
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆64Updated last month
- Diffusion model based protein-ligand flexible docking method☆102Updated 5 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆103Updated 4 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- binding free energy estimator 2☆112Updated 3 months ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆56Updated 5 months ago
- pythonic interface to virtual screening software☆86Updated last year
- Python3 translation of AutoDockTools☆114Updated 10 months ago
- Kinase-focused fragment library☆64Updated last month
- De novo drug design with deep interactome learning☆32Updated 9 months ago
- ☆56Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆137Updated last year
- ☆108Updated 7 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆183Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆141Updated 3 months ago
- Open-source tool for synthons-based library design.☆74Updated 2 months ago
- Official repository for the Deep Docking protocol☆117Updated last year
- Thompson Sampling☆66Updated 3 months ago
- The graph-convolutional neural network for pka prediction☆76Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated 2 weeks ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆105Updated last week
- An open library to work with pharmacophores.☆45Updated last year
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆72Updated 2 weeks ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- ☆38Updated last year