darrenjhsu / tiny_IFDLinks
Lightweight induced fit docking
☆21Updated 2 years ago
Alternatives and similar repositories for tiny_IFD
Users that are interested in tiny_IFD are comparing it to the libraries listed below
Sorting:
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 11 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 6 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 7 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 6 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 3 months ago
- Fully automated high-throughput MD pipeline☆76Updated last month
- ☆51Updated 4 months ago
- Pocket dynamics analysis tool☆16Updated 4 months ago
- ☆12Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆12Updated 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.☆20Updated 4 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆55Updated 4 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 5 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- Weighted Ensemble Data Analysis and Plotting☆24Updated 3 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- ☆19Updated 3 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 3 weeks ago
- ☆25Updated 7 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆40Updated 3 months ago
- ☆46Updated 6 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆56Updated this week
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆72Updated 8 months ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆26Updated 2 years ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆41Updated 2 weeks ago