jamesgleave / Deep-Docking-NonAutomatedLinks
☆51Updated 2 years ago
Alternatives and similar repositories for Deep-Docking-NonAutomated
Users that are interested in Deep-Docking-NonAutomated are comparing it to the libraries listed below
Sorting:
- ☆37Updated 2 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- ☆91Updated 4 months ago
- De novo drug design with deep interactome learning☆35Updated 2 weeks ago
- ☆33Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆48Updated last week
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆119Updated 2 years ago
- Ligand-Protein Interaction Mapping☆55Updated last month
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆69Updated last year
- Python package to facilitate the use of popular docking software☆16Updated 2 years ago
- ☆38Updated last year
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆76Updated 2 months ago
- Fully automated high-throughput MD pipeline☆61Updated last week
- PandaDock: A Physics-Based Molecular Docking using Python☆70Updated last week
- 3D ligand-based pharmacophore modeling☆49Updated last month
- ☆28Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆53Updated last month
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆34Updated last year
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆69Updated 2 months ago
- ☆48Updated last month
- ☆18Updated last year
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆33Updated 4 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- 3D pharmacophore signatures and fingerprints☆104Updated last month
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆49Updated 5 months ago
- Scripts used for Mulligan et al. (2020): Computationally-designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1☆18Updated 3 years ago
- An open library to work with pharmacophores.☆45Updated last year