vktrannguyen / MLSF-protocolLinks
☆41Updated 2 years ago
Alternatives and similar repositories for MLSF-protocol
Users that are interested in MLSF-protocol are comparing it to the libraries listed below
Sorting:
- 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☆46Updated 2 months ago
- ☆59Updated last week
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆87Updated 3 months ago
- ☆41Updated 10 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆58Updated last week
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated last month
- ☆30Updated last year
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆54Updated last month
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆68Updated 2 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆142Updated last week
- ☆33Updated 3 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆53Updated 3 months ago
- ☆54Updated 8 months ago
- Boltzina: Efficient and Accurate Virtual Screening via Docking-Guided Binding Prediction with Boltz-2☆76Updated last month
- Quick mapping of Uniprot sequences to PDB structures☆36Updated 9 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆45Updated 2 years ago
- ☆82Updated 2 years ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆63Updated 7 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated 2 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 7 months ago
- ☆19Updated 3 years ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 6 months ago
- A universal structure-directed lead optimization☆65Updated 10 months ago
- ☆32Updated last year
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆70Updated 10 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated 2 years ago
- ☆101Updated 11 months ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆65Updated last year