THGLab / HiQBind
Workflow to clean up and fix structural problems in protein-ligand binding datasets
☆29Updated last month
Alternatives and similar repositories for HiQBind:
Users that are interested in HiQBind are comparing it to the libraries listed below
- Fully automated high-throughput MD pipeline☆56Updated last month
- Machine learning accelerated docking screens☆38Updated 2 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆47Updated 2 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆32Updated 5 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated this week
- Computational Chemistry Workflows☆54Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆23Updated last month
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆31Updated last week
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆22Updated 3 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆46Updated last week
- Lightweight induced fit docking☆20Updated last year
- ☆23Updated 8 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆23Updated last year
- The public versio☆47Updated last year
- ☆31Updated 11 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆19Updated 3 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆22Updated 3 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆29Updated last month
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆15Updated this week
- ☆22Updated 7 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆54Updated 2 months ago
- ☆32Updated 2 years ago
- ☆27Updated 9 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆51Updated 7 months ago