Wang-Lin-boop / CADD-ScriptsLinks
Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta
☆81Updated 6 months ago
Alternatives and similar repositories for CADD-Scripts
Users that are interested in CADD-Scripts are comparing it to the libraries listed below
Sorting:
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆63Updated 4 months ago
- ☆77Updated last year
- Easy to get started with molecular dynamics simulation.☆62Updated 4 months ago
- ☆19Updated last year
- Diffusion model based protein-ligand flexible docking method☆114Updated 11 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆101Updated 2 months ago
- A universal structure-directed lead optimization☆56Updated 7 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆61Updated 3 months ago
- ☆125Updated last year
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆151Updated last week
- De novo drug design with deep interactome learning☆39Updated 4 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆82Updated 3 weeks ago
- ☆69Updated last year
- ☆78Updated 3 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆125Updated 2 years ago
- ☆109Updated 2 years ago
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆52Updated 2 months ago
- An accurate and trainable end-to-end protein-ligand docking framework☆110Updated 7 months ago
- ☆127Updated 3 years ago
- ☆78Updated 8 months ago
- Python3 translation of AutoDockTools☆128Updated last year
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆73Updated 2 years ago
- ☆32Updated 3 years ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆120Updated 11 months ago
- ☆32Updated last year
- A hybrid pipeline to screen compounds with DrugCLIP and Schrodinger☆18Updated last year
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆83Updated this week
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆112Updated 2 years ago
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆16Updated last year