DrugBud-Suite / DockM8Links
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
☆45Updated 4 months ago
Alternatives and similar repositories for DockM8
Users that are interested in DockM8 are comparing it to the libraries listed below
Sorting:
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆68Updated 2 weeks ago
- ☆47Updated last month
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆48Updated this week
- Mordred port in cpp☆49Updated 3 months ago
- An open library to work with pharmacophores.☆45Updated last year
- ☆45Updated 4 years ago
- ☆57Updated 2 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆36Updated 3 weeks ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Fully automated high-throughput MD pipeline☆61Updated last month
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 3 months ago
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆13Updated 10 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- ☆91Updated 3 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 3 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆39Updated last year
- ☆34Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- ☆68Updated 11 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated 3 weeks ago
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆32Updated 8 months ago
- Kinase-focused fragment library☆65Updated this week
- The public versio☆58Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆47Updated last week
- ☆80Updated 10 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- ☆43Updated 2 weeks ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆34Updated last week
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated last week