ci-lab-cz / streamdLinks
Fully automated high-throughput MD pipeline
☆63Updated last month
Alternatives and similar repositories for streamd
Users that are interested in streamd are comparing it to the libraries listed below
Sorting:
- Computational Chemistry Workflows☆54Updated 3 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆46Updated 3 weeks ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated last month
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 4 months ago
- ☆49Updated 2 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆50Updated 2 months ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 6 months ago
- Molecular Dynamics for Experimentalists☆60Updated 3 weeks ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆40Updated last week
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated last month
- ☆92Updated 5 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆65Updated 3 months ago
- Lightweight induced fit docking☆21Updated 2 years ago
- Open-source online virtual screening tools for large databases☆28Updated last year
- Quick mapping of Uniprot sequences to PDB structures☆32Updated 4 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆57Updated 7 months ago
- ☆67Updated 2 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆57Updated 3 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆27Updated this week
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆69Updated 6 months ago
- Simple protein-ligand complex simulation with OpenMM☆86Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆22Updated 11 months ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆20Updated last year
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 6 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last week