durrantlab / binanaLinks
BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding. It is useful because accurately characterizing these interactions allows medicinal chemists to assess whether a predicted ligand merits further study. We have also created a BINANA web-browser application.
☆19Updated 2 months ago
Alternatives and similar repositories for binana
Users that are interested in binana are comparing it to the libraries listed below
Sorting:
- Computational Chemistry Workflows☆55Updated 3 years ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- ☆50Updated 3 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 4 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆52Updated 2 months ago
- ☆38Updated 5 months ago
- Fully automated high-throughput MD pipeline☆69Updated this week
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆19Updated 3 months ago
- ☆55Updated last week
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆63Updated 3 weeks ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 7 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆47Updated last week
- ☆67Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Open-source online virtual screening tools for large databases☆29Updated last year
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆41Updated last month
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 2 weeks ago
- ☆46Updated 4 years ago
- ☆93Updated 6 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 5 months ago
- 3D ligand-based pharmacophore modeling☆50Updated 3 months ago
- ☆46Updated 5 months ago
- Machine learning accelerated docking screens☆57Updated 7 months ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆39Updated 2 months ago
- ☆23Updated 6 months ago