Wang-Lin-boop / CADD-ScriptsLinks
Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta
☆85Updated 9 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 6 months ago
- ☆81Updated 2 years ago
- A universal structure-directed lead optimization☆63Updated 9 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆128Updated 2 years ago
- Easy to get started with molecular dynamics simulation.☆62Updated 7 months ago
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆60Updated 5 months ago
- ☆19Updated last year
- Diffusion model based protein-ligand flexible docking method☆116Updated last year
- De novo drug design with deep interactome learning☆41Updated 7 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆163Updated last month
- ☆131Updated last year
- ☆74Updated 2 years ago
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆91Updated 2 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 5 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆78Updated 9 months ago
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆113Updated 2 years ago
- Python3 translation of AutoDockTools☆130Updated last year
- ☆80Updated 4 years ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆84Updated 3 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆107Updated 5 months ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆70Updated 9 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆123Updated last year
- ☆111Updated 2 years ago
- ☆139Updated 3 years ago
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆77Updated 2 years ago
- An accurate and trainable end-to-end protein-ligand docking framework☆118Updated 9 months ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- ☆43Updated 9 months ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆57Updated this week