freeenergylab / FEP-SPell-ABFELinks
FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
☆66Updated 5 months ago
Alternatives and similar repositories for FEP-SPell-ABFE
Users that are interested in FEP-SPell-ABFE are comparing it to the libraries listed below
Sorting:
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 2 months ago
- ☆65Updated last year
- ☆39Updated 11 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆55Updated 2 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆18Updated last month
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆24Updated last month
- The public versio☆58Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆65Updated last year
- Computational Chemistry Workflows☆53Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated 2 years ago
- ☆19Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆46Updated last month
- Pocket dynamics analysis tool☆13Updated last month
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 3 months ago
- An open library to work with pharmacophores.☆45Updated last year
- Pipeline converting PDB files to docking-ready PDBQT format☆17Updated 2 months ago
- ☆14Updated 6 months ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆29Updated 3 years ago
- ☆25Updated last year
- ☆28Updated last month
- Fully automated high-throughput MD pipeline☆61Updated last month
- Different run and analysis scripts as described in the research guides.☆13Updated 2 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆54Updated 3 weeks ago
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Updated 3 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆37Updated 11 months ago
- ☆47Updated last month