molecularmodelingsection / SuMD
Python code to run Supervised Molecular Dynamics (SuMD) simulations
☆13Updated 9 months ago
Alternatives and similar repositories for SuMD:
Users that are interested in SuMD are comparing it to the libraries listed below
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 8 months ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆14Updated 4 months ago
- Official Implementation of CompassDock☆18Updated 4 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆18Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 4 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆13Updated 8 months ago
- Code for ApoDock☆18Updated last month
- Fraction of Common Contacts Clustering Algorithm for Protein Structures☆26Updated 3 years ago
- Use AutoDock for Ligand-based Virtual Screening☆20Updated 6 months ago
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Updated 11 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆21Updated 2 months ago
- ☆21Updated 2 months ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆11Updated 9 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated last year
- ☆12Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Updated this week
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆17Updated 7 months ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆13Updated last year
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 4 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated 2 months ago
- ☆23Updated 3 months ago
- Docking Tutorial Using Autodock Vina version 1.2.3 (2021) and AutoDock-GPU Version 1.5.3☆26Updated 5 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- PyMOL Plugin for displaying polar contacts☆17Updated 5 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 3 months ago
- Fully automated high-throughput MD pipeline☆54Updated this week
- Tutorial to build AMBER compatable protein+lipid systems☆14Updated 7 years ago
- ☆12Updated 3 years ago