jp43 / DockBoxLinks
Python package to facilitate the use of popular docking software
☆16Updated 2 years ago
Alternatives and similar repositories for DockBox
Users that are interested in DockBox are comparing it to the libraries listed below
Sorting:
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- ☆47Updated last month
- Scripts to do docking, single virtual screening, and etc.☆19Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- ☆33Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Fully automated high-throughput MD pipeline☆61Updated this week
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 3 months ago
- ☆20Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆49Updated last month
- Thompson Sampling☆69Updated last month
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆28Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆46Updated last month
- ☆18Updated 2 years ago
- ☆57Updated 2 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆55Updated 2 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆36Updated this week
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆27Updated last month
- ☆26Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆34Updated last week
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 6 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆24Updated last month
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Updated 3 years ago
- ☆56Updated last year
- ☆34Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago