durrantlab / binana
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.
☆17Updated last year
Alternatives and similar repositories for binana:
Users that are interested in binana are comparing it to the libraries listed below
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated 3 weeks ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆20Updated this week
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- ☆33Updated last month
- ☆23Updated last month
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆85Updated 2 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆32Updated last month
- Use AutoDock for Ligand-based Virtual Screening☆21Updated 8 months ago
- ☆19Updated 2 years ago
- ☆16Updated 9 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Open-source online virtual screening tools for large databases☆20Updated 9 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 10 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated 2 weeks ago
- Fully automated high-throughput MD pipeline☆60Updated last month
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆38Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆21Updated 2 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 4 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆31Updated last month
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆23Updated last week
- Python package to facilitate the use of popular docking software☆16Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated 10 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 6 months ago
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆53Updated 3 months ago
- ☆21Updated 2 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆61Updated 3 months ago
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆12Updated 8 months ago