PKUGaoGroup / DSDPFlexLinks
DSDPFlex: Flexible-Receptor Docking with GPU Acceleration
☆23Updated 6 months ago
Alternatives and similar repositories for DSDPFlex
Users that are interested in DSDPFlex are comparing it to the libraries listed below
Sorting:
- ☆47Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆34Updated last week
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 3 months ago
- Fully automated high-throughput MD pipeline☆61Updated this week
- ☆37Updated 3 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆19Updated 9 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆24Updated last month
- ☆36Updated 2 months ago
- Code for ApoDock☆20Updated 2 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆59Updated 2 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆22Updated 10 months ago
- Lightweight induced fit docking☆21Updated 2 years ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆13Updated 3 weeks ago
- Pocket dynamics analysis tool☆13Updated last month
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- ☆14Updated 8 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆33Updated 4 months ago
- Quick mapping of Uniprot sequences to PDB structures☆31Updated 2 months ago
- ☆21Updated 4 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆66Updated 5 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆48Updated this week
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 8 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆27Updated last month
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated 2 weeks ago
- ☆12Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆46Updated last month
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago