durrantlab / molmodaLinks
MolModa provides a secure, accessible environment where users can perform molecular docking entirely in their web browsers.
☆19Updated 2 weeks ago
Alternatives and similar repositories for molmoda
Users that are interested in molmoda are comparing it to the libraries listed below
Sorting:
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆31Updated this week
- ☆56Updated 9 months ago
- Fully automated high-throughput MD pipeline☆86Updated last week
- Open-source online virtual screening tools for large databases☆35Updated 3 weeks ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 9 months ago
- Structure prediction and design of proteins with noncanonical amino acids☆114Updated last month
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆123Updated last month
- ☆53Updated 8 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆36Updated last week
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 2 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆57Updated 2 weeks ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆38Updated last year
- Computational Chemistry Workflows☆56Updated 3 years ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆51Updated 2 weeks ago
- ☆21Updated 9 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated last week
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated last year
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆21Updated 7 months ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆69Updated 9 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆65Updated last month
- ☆101Updated 10 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated 2 months ago
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆65Updated 10 months ago
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆23Updated 6 months ago
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆43Updated last week
- Open-source tool to generate 3D-ready small molecules for virtual screening☆76Updated last month
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆45Updated last month
- Ligand-Protein Interaction Mapping☆69Updated 8 months ago
- Quick mapping of Uniprot sequences to PDB structures☆36Updated 9 months ago