volkamerlab / kissim
Subpocket-based fingerprint for kinase pocket comparison
☆32Updated last year
Alternatives and similar repositories for kissim:
Users that are interested in kissim are comparing it to the libraries listed below
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆45Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆42Updated 3 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated last week
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆43Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- ☆37Updated 5 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- development repository for PyInteraph2☆22Updated last month
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 11 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- ☆88Updated 2 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆21Updated 3 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- ☆16Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆30Updated 2 months ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 4 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated this week
- Molecular docking with Alchemical Interaction Grids☆28Updated last month
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year