haddocking / cyclic-peptidesLinks
Cyclic-peptide - protein complexes benchmark and associated scripts and data
☆14Updated last year
Alternatives and similar repositories for cyclic-peptides
Users that are interested in cyclic-peptides are comparing it to the libraries listed below
Sorting:
- ☆58Updated 9 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 10 months ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆13Updated 2 years ago
- ☆37Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆49Updated 3 months ago
- Fully automated high-throughput MD pipeline☆86Updated last week
- ☆22Updated 2 years ago
- ☆41Updated 9 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated last month
- ☆13Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆25Updated 3 years ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆54Updated 3 weeks ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆45Updated last month
- ☆53Updated 8 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 7 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- Controlling the usage of hydrophobic residues on AfDesign for binder peptide design with AlphaFold hallucination protocol☆33Updated 2 years ago
- Scripts used for Mulligan et al. (2020): Computationally-designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1☆19Updated 4 years ago
- A Multi-Task Generative model for Structure-Based Drug Design☆57Updated this week
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated last year
- Lightweight induced fit docking☆21Updated 2 years ago
- Use AutoDock for Ligand-based Virtual Screening☆22Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 9 months ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆29Updated last year
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆38Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Scripts to do docking, single virtual screening, and etc.☆21Updated 2 years ago
- ☆31Updated 4 months ago