Wang-Lin-boop / CADD-ScriptsLinks
Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta
☆76Updated last month
Alternatives and similar repositories for CADD-Scripts
Users that are interested in CADD-Scripts are comparing it to the libraries listed below
Sorting:
- Easy to get started with molecular dynamics simulation.☆56Updated 3 weeks ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆59Updated 7 months ago
- De novo drug design with deep interactome learning☆35Updated 11 months ago
- ☆18Updated last year
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆54Updated last month
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆53Updated 2 weeks ago
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆46Updated 5 months ago
- ☆74Updated last year
- Diffusion model based protein-ligand flexible docking method☆105Updated 7 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆119Updated 2 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…☆66Updated last year
- Python3 translation of AutoDockTools☆118Updated last year
- ☆113Updated 9 months ago
- ☆60Updated last year
- This repository contains the positive-unlabeled learning-based enzyme promiscuity prediction model as described in the paper Deep learnin…☆16Updated 3 months ago
- A PyMOL Plugin for calculating docking box for LeDock, AutoDock and AutoDock Vina.☆95Updated 6 years ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- ☆18Updated 2 years ago
- Rosetta Funclib☆20Updated 5 years ago
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆13Updated 10 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated last year
- some scripts for analysis of MD and CADD. And some tutorials.☆54Updated 9 months ago
- ☆14Updated 2 years ago
- ☆62Updated last week
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆74Updated 9 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆68Updated 2 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆110Updated 7 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆90Updated last month
- ☆114Updated 2 years ago