zhenglz / OnionNet-SFCTLinks
Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term
☆29Updated last year
Alternatives and similar repositories for OnionNet-SFCT
Users that are interested in OnionNet-SFCT are comparing it to the libraries listed below
Sorting:
- My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock,…☆26Updated 2 months ago
- ☆32Updated last year
- ☆37Updated 2 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated 2 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated last year
- ☆41Updated 9 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 10 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆27Updated 4 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 7 months ago
- Scripts to do docking, single virtual screening, and etc.☆21Updated 2 years ago
- Use AutoDock for Ligand-based Virtual Screening☆22Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆83Updated 5 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆25Updated 3 years ago
- scripts to find PBD structures for cancer driver proteins☆31Updated last month
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆54Updated 3 weeks ago
- ☆53Updated 8 months ago
- Modelling protein conformational landscape with Alphafold☆54Updated 4 months ago
- ☆22Updated 9 months ago
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆30Updated 4 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- Cyclic-peptide - protein complexes benchmark and associated scripts and data☆14Updated last year
- Fully automated high-throughput MD pipeline☆86Updated last week
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆45Updated last month
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆36Updated 2 weeks ago
- ☆38Updated 5 years ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated 2 years ago
- ☆58Updated 9 months ago
- parKVFinder: thread-level parallel KVFinder☆15Updated 8 months ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆70Updated 9 months ago