i2bc / SURFMAP
☆22Updated 6 months ago
Alternatives and similar repositories for SURFMAP:
Users that are interested in SURFMAP are comparing it to the libraries listed below
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated last month
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆24Updated 3 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆42Updated last month
- Fully automated docking pipeline (can be run in distributed environments)☆39Updated this week
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 7 months ago
- scripts to find PBD structures for cancer driver proteins☆29Updated this week
- ☆30Updated 9 months ago
- Tutorial to build AMBER compatable protein+lipid systems☆14Updated 7 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 7 months ago
- ☆33Updated 9 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- ☆15Updated this week
- PyDock Tutorial☆30Updated 6 years ago
- A collection of virtual screening benchmarking☆10Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- Extension of ThermoMPNN for double mutant predictions☆19Updated this week
- ☆28Updated last year
- ☆44Updated 2 weeks ago
- ☆85Updated last year
- Modelling protein conformational landscape with Alphafold☆37Updated last week
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆32Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆18Updated last year
- MD pharmacophores and virtual screening☆33Updated last year
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆14Updated 3 months ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆12Updated last year
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆27Updated 9 months ago
- ☆37Updated last year