DrugBud-Suite / DockM8Links
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
☆47Updated 5 months ago
Alternatives and similar repositories for DockM8
Users that are interested in DockM8 are comparing it to the libraries listed below
Sorting:
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated 3 weeks ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆72Updated this week
- Fully automated high-throughput MD pipeline☆61Updated 3 weeks ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 4 months ago
- ☆48Updated 2 months ago
- ☆45Updated 4 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated 3 weeks ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 8 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- ☆56Updated 2 years ago
- Molecular Library Toolbox☆58Updated last month
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- ☆92Updated 4 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆81Updated 10 months ago
- Mordred port in cpp☆50Updated 4 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated this week
- ☆34Updated last year
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆57Updated 2 months ago
- Open-source tool for synthons-based library design.☆81Updated 6 months ago
- Kinase-focused fragment library☆65Updated this week
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Thompson Sampling☆69Updated 2 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆48Updated 2 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆60Updated 4 months ago
- ☆54Updated 4 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Ligand bioactivity prediction☆58Updated 11 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year