harry-maan / gmx_qk
☆19Updated last year
Related projects ⓘ
Alternatives and complementary repositories for gmx_qk
- Cryptic pocket prediction using AlphaFold 2☆22Updated last year
- MD pharmacophores and virtual screening☆31Updated 10 months ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆12Updated 11 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆17Updated 3 weeks ago
- Weighted Ensemble Data Analysis and Plotting☆19Updated last month
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 5 months ago
- Automate MD associated calculations☆29Updated 3 weeks ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆17Updated 3 weeks ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co…☆15Updated 3 months ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆22Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆29Updated last week
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 5 months ago
- ☆11Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆43Updated 3 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆10Updated 7 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆22Updated 3 weeks ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆17Updated last year
- ☆18Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆34Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆19Updated 2 months ago
- Cloud-based Drug Binding Structure Prediction☆32Updated 2 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆22Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- ☆36Updated 3 months ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆18Updated last month
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- a VMD plugin for binding affinity prediction using end-point free energy methods☆27Updated 8 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆24Updated last month