ingcoder / dock-prepLinks
Pipeline converting PDB files to docking-ready PDBQT format
☆21Updated 8 months ago
Alternatives and similar repositories for dock-prep
Users that are interested in dock-prep are comparing it to the libraries listed below
Sorting:
- Open-source tool to generate 3D-ready small molecules for virtual screening☆73Updated last month
- ☆62Updated 9 months ago
- ☆68Updated 2 years ago
- Ready-To-Use Pymol Plugin for Docking and Minimization☆11Updated last month
- binding free energy estimator 2☆135Updated 3 weeks ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆51Updated last week
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 8 months ago
- BitBIRCH clustering algorithm☆115Updated 2 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆78Updated 11 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆80Updated 2 years ago
- Creating machine learning algorithms from scratch☆18Updated 8 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆63Updated last month
- The public versio☆74Updated 2 years ago
- ☆91Updated last year
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆70Updated 2 years ago
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆177Updated 3 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆58Updated last week
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆157Updated 2 weeks ago
- Thompson Sampling☆78Updated 7 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆83Updated 5 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆164Updated 4 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 2 months ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- ☆78Updated 4 years ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- ☆57Updated 5 months ago
- Benchmark set for relative free energy calculations.☆117Updated last year
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆89Updated 6 months ago
- ☆99Updated 10 months ago
- Fully automated high-throughput MD pipeline☆86Updated this week