yabmtm / Free-Energy-Perturbation-FEPLinks
Scripts for running alchemical, free-energy perturbation simulations using Gromacs
☆14Updated 7 years ago
Alternatives and similar repositories for Free-Energy-Perturbation-FEP
Users that are interested in Free-Energy-Perturbation-FEP are comparing it to the libraries listed below
Sorting:
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- ☆25Updated last year
- ☆39Updated 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
- Fully automated high-throughput MD pipeline☆70Updated 2 weeks ago
- 3D ligand-based pharmacophore modeling☆50Updated 4 months ago
- ☆17Updated 2 years ago
- ☆53Updated 3 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 4 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- Code used to mine surfaces.☆22Updated 6 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆19Updated 3 years ago
- ☆35Updated last year
- a tool for protein-ligand binding affinity prediction☆37Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last month
- ☆55Updated 2 weeks ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…☆13Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- ☆51Updated 4 months ago
- ☆26Updated 2 years ago
- ☆10Updated 5 years ago
- ☆20Updated 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 4 months ago