DrugBud-Suite / DockM8
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
☆42Updated 3 months ago
Alternatives and similar repositories for DockM8:
Users that are interested in DockM8 are comparing it to the libraries listed below
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆63Updated 2 weeks ago
- ☆45Updated 4 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆16Updated 5 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆46Updated last week
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆17Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated this week
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆32Updated last month
- Fully automated high-throughput MD pipeline☆60Updated this week
- ☆34Updated last year
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆12Updated 8 months ago
- An open library to work with pharmacophores.☆45Updated last year
- Mordred port in cpp☆48Updated 2 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 3 weeks ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- ☆68Updated 10 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆48Updated last month
- The public versio☆52Updated last year
- ☆56Updated 2 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆37Updated 3 weeks ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆40Updated last month
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆38Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- ☆43Updated 3 years ago
- ☆52Updated 2 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- ☆37Updated 5 months ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year