KavrakiLab / EnGensLinks
☆10Updated 9 months ago
Alternatives and similar repositories for EnGens
Users that are interested in EnGens are comparing it to the libraries listed below
Sorting:
- Scores for Hydrophobicity and Charges based on SASAs☆36Updated 2 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 3 months ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆34Updated last month
- Fully automated high-throughput MD pipeline☆69Updated this week
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆29Updated 8 months ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆26Updated last month
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆72Updated 4 months ago
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Updated last year
- ☆50Updated 9 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 5 months ago
- ☆33Updated last year
- Novel estimator for the change in stability upon point mutation in monomeric and multimeric proteins.☆51Updated 3 months ago
- PyPEF – Pythonic Protein Engineering Framework☆24Updated 3 months ago
- Code for ApoDock☆20Updated 4 months ago
- ☆46Updated 5 months ago
- Efficient manipulation of protein structures in Python☆56Updated 9 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- Structure prediction and design of proteins with noncanonical amino acids☆88Updated last month
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆19Updated 8 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆37Updated last month
- Fraction of Common Contacts Clustering Algorithm for Protein Structures☆27Updated 4 years ago
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆16Updated 9 months ago
- Molecular Dynamics for Experimentalists☆62Updated last week
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆72Updated last week
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- Quick mapping of Uniprot sequences to PDB structures☆33Updated 5 months ago
- A Python framework for the rapid modeling of glycans☆15Updated 7 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆28Updated this week