THGLab / HiQBind
Workflow to clean up and fix structural problems in protein-ligand binding datasets
☆27Updated this week
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☆54Updated this week
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated 2 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆31Updated 4 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆21Updated 2 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 8 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆28Updated 10 months ago
- Lightweight induced fit docking☆19Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆22Updated last month
- scripts to find PBD structures for cancer driver proteins☆31Updated last month
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆26Updated 7 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆21Updated 2 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆42Updated last week
- ☆54Updated last year
- Pocket dynamics analysis tool☆12Updated last month
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆23Updated last year
- ☆32Updated last year
- ☆26Updated 8 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- ☆11Updated last week
- ☆34Updated 10 months ago
- ☆14Updated 2 years ago
- The public versio☆43Updated last year
- ☆25Updated last year
- ☆86Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆47Updated last month
- ☆23Updated 7 months ago