molecularmodelingsection / SuMDLinks
Python code to run Supervised Molecular Dynamics (SuMD) simulations
☆15Updated last year
Alternatives and similar repositories for SuMD
Users that are interested in SuMD are comparing it to the libraries listed below
Sorting:
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 8 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 2 weeks ago
- ☆12Updated last year
- Code for ApoDock☆20Updated last month
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆12Updated 2 years ago
- ☆21Updated 5 months ago
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Updated last year
- Fraction of Common Contacts Clustering Algorithm for Protein Structures☆26Updated 3 years ago
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆27Updated 4 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆21Updated 9 months ago
- Quick mapping of Uniprot sequences to PDB structures☆31Updated 2 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated this week
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Updated 3 months ago
- ☆10Updated 5 years ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 5 months ago
- ☆21Updated 3 months ago
- Fully automated high-throughput MD pipeline☆60Updated 3 weeks ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- PepFun 2.0: improved protocols for the analysis of natural and modified peptides☆22Updated last year
- Open-source online virtual screening tools for large databases☆21Updated 11 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 2 months ago
- ☆12Updated 4 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 8 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- A Motif Hash Based Method for Matching Crosslinkers into Peptides and Proteins☆18Updated last year
- Scores for Hydrophobicity and Charges based on SASAs☆31Updated 2 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago