rdk / p2rank-datasetsLinks
Datasets for P2Rank project. https://github.com/rdk/p2rank
☆25Updated last year
Alternatives and similar repositories for p2rank-datasets
Users that are interested in p2rank-datasets are comparing it to the libraries listed below
Sorting:
- ☆37Updated 5 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated 2 years ago
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆44Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 8 months ago
- HELM-GPT: de novo macrocyclic peptide design using generative pre-trained transformer☆30Updated last year
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆36Updated last month
- Fragment-based Molecular Expansion☆27Updated 2 years ago
- Scores for Hydrophobicity and Charges based on SASAs☆41Updated 8 months ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆55Updated this week
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆33Updated 2 weeks ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- ☆32Updated last year
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆17Updated last year
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆86Updated 3 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆73Updated 10 months ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆32Updated last year
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 10 months ago
- Docking Tool Benchmarking Workflow☆25Updated last year
- A Multi-Task Generative model for Structure-Based Drug Design☆58Updated this week
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆47Updated 2 months ago
- Cloud-based Drug Binding Structure Prediction☆46Updated this week
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆32Updated 3 weeks ago
- A benchmark for 3D biomolecular structure prediction models☆69Updated 9 months ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated 2 years ago
- ☆27Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 3 years ago
- De novo design of small molecule binding sites into proteins☆12Updated 4 years ago
- ☆54Updated 9 months ago