choderalab / antibody-mutations
Assessing the impact of mutations on antibody-antigen binding affinity
☆17Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for antibody-mutations
- Some scripts that I keep using over and over.☆18Updated 8 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated last year
- ☆31Updated 7 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆43Updated 3 years ago
- Material to run the HADDOCK antibody-antigen modelling protocol☆21Updated 10 months ago
- ☆17Updated 9 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆41Updated this week
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 2 years ago
- Automate MD associated calculations☆35Updated this week
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆38Updated last year
- ☆20Updated last year
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆12Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆24Updated last month
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated 3 weeks ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆17Updated last month
- Modelling protein conformational landscape with Alphafold☆34Updated last month
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated 11 months ago
- GUI for interactive graph-based analyses of hydrogen bond networks in crystal structures and MD trajectories.☆9Updated last year
- ☆24Updated last year
- ☆25Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆31Updated last year
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆12Updated last month
- Bioinformatics and Cheminformatics protocols for peptide analysis☆35Updated last year
- De novo design of small molecule binding sites into proteins☆13Updated 3 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆36Updated last year
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆13Updated 2 years ago
- A collections of scripts for working molecular dynamics simulations☆40Updated 5 months ago