ci-lab-cz / streamd
Fully automated high-throughput MD pipeline
☆55Updated 2 weeks ago
Alternatives and similar repositories for streamd:
Users that are interested in streamd are comparing it to the libraries listed below
- Computational Chemistry Workflows☆54Updated 2 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆41Updated 3 weeks ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆43Updated last week
- ☆26Updated 8 months ago
- ☆55Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆21Updated 2 months ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆17Updated 7 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆15Updated this week
- Molecular Dynamics for Experimentalists☆48Updated last week
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆47Updated 2 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated 2 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆23Updated last month
- ☆86Updated this week
- Machine learning accelerated docking screens☆27Updated last month
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆28Updated last week
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- The public versio☆47Updated last year
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆50Updated 6 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆15Updated 2 months ago
- An open library to work with pharmacophores.☆44Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆23Updated last month
- ☆39Updated 7 months ago
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆50Updated last month
- A python module to plot secondary structure schemes☆25Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆23Updated last year
- Thompson Sampling☆61Updated 2 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆29Updated last week