IFMlab / ChemFlowLinks
Computational Chemistry Workflows
☆55Updated 3 years ago
Alternatives and similar repositories for ChemFlow
Users that are interested in ChemFlow are comparing it to the libraries listed below
Sorting:
- ☆35Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 5 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 3 weeks ago
- Fully automated high-throughput MD pipeline☆70Updated last week
- An open library to work with pharmacophores.☆45Updated 2 years ago
- ☆28Updated 4 months ago
- ☆55Updated last week
- ☆67Updated 2 years ago
- ☆25Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 4 months ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Open-source online virtual screening tools for large databases☆29Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆47Updated last week
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last month
- ☆76Updated 2 years ago
- ☆93Updated 6 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆57Updated 4 months ago
- ☆51Updated 4 months ago
- ☆17Updated last year
- Open-source tool for synthons-based library design.☆81Updated 8 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆26Updated 2 years ago
- ☆46Updated 4 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆63Updated last month
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago