brueckna2020 / MDFitLinks
Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
☆23Updated 2 years ago
Alternatives and similar repositories for MDFit
Users that are interested in MDFit are comparing it to the libraries listed below
Sorting:
- ☆54Updated 9 months ago
- Fully automated high-throughput MD pipeline☆88Updated last week
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 3 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆69Updated 3 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆60Updated last month
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 7 months ago
- ☆69Updated 2 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆80Updated last year
- ☆32Updated 2 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 9 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆23Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆79Updated 2 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆56Updated 3 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆22Updated 8 months ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆144Updated last week
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆47Updated 2 months ago
- An open library to work with pharmacophores.☆49Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 2 weeks ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆87Updated 6 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 11 months ago
- ☆13Updated last month
- The public versio☆82Updated 2 years ago
- ☆19Updated 3 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆45Updated 2 years ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- ☆61Updated 2 weeks ago
- ☆56Updated 2 months ago