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:
- Computational Chemistry Workflows☆53Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- ☆39Updated 10 months ago
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆28Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 2 weeks ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆25Updated 2 years ago
- An open library to work with pharmacophores.☆45Updated last year
- 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
- Fully automated high-throughput MD pipeline☆60Updated 3 weeks ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆55Updated last month
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆25Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆63Updated 4 months ago
- ☆14Updated 2 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆18Updated 3 weeks ago
- Screening protocol with AUTODOCK-GPU☆11Updated 2 years ago
- a VMD plugin for binding affinity prediction using end-point free energy methods☆28Updated 9 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 2 months ago
- Python package to facilitate the use of popular docking software☆16Updated 2 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.☆49Updated 2 months ago
- ☆10Updated 5 years ago
- ☆34Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- ☆16Updated 11 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year