inductive-bio / strong-docking-baseline
Code accompanying our blog post on a stronger docking baseline for Alpha Fold 3 docking
☆18Updated 8 months ago
Alternatives and similar repositories for strong-docking-baseline:
Users that are interested in strong-docking-baseline are comparing it to the libraries listed below
- The public versio☆46Updated last year
- ☆69Updated 7 months ago
- an ultra-fast and accurate program for deterministic protein sidechain packing☆29Updated 3 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆22Updated 3 weeks ago
- A benchmark for 3D biomolecular structure prediction models☆52Updated 2 months ago
- Kinase-focused fragment library☆64Updated 2 weeks ago
- ☆30Updated 4 months ago
- Convert coarse-grained protein structure to all-atom model☆37Updated 8 months ago
- Integrated physics-based and ligand-based modeling.☆61Updated 2 years ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆29Updated 10 months ago
- An open library to work with pharmacophores.☆44Updated last year
- Modeling with limited data☆56Updated 3 months ago
- Simple protein-ligand complex simulation with OpenMM☆80Updated last year
- ☆39Updated 2 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆47Updated last month
- ☆34Updated 10 months ago
- Adding hydrogens to molecular models☆38Updated 3 months ago
- Calculation of interatomic interactions in molecular structures☆83Updated 5 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆27Updated this week
- Automated Adaptive Absolute alchemical Free Energy calculator☆85Updated this week
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆43Updated this week
- Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2☆38Updated 9 months ago
- ☆13Updated 2 years ago
- BitBIRCH clustering algorithm☆41Updated 2 weeks ago
- ☆78Updated 11 months ago
- Trusted force field files for gromacs☆44Updated 3 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…☆48Updated last month