stemylonas / DeepSurfLinks
A surface-based deep learning approach for the prediction of ligand binding sites on proteins
☆44Updated 2 years ago
Alternatives and similar repositories for DeepSurf
Users that are interested in DeepSurf are comparing it to the libraries listed below
Sorting:
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆23Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 3 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆41Updated last year
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆34Updated 2 months ago
- ☆33Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 6 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- Predicting protein-ligand binding sites using deep convolutional neural network☆50Updated 11 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆53Updated 2 months ago
- ☆38Updated 4 years ago
- development repository for PyInteraph2☆23Updated 5 months ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- A convolutional neural network model to predict spatial charge map (SCM) score, a molecular dynamics simulation-based model to predict an…☆28Updated 2 years ago
- ☆48Updated 8 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆38Updated 2 months ago
- RF-Score-VS binary☆31Updated 6 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆41Updated last month
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Code and data used in https://doi.org/10.1101/2021.08.01.454656☆53Updated 3 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆29Updated 2 weeks ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated last month
- ☆37Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 7 months ago
- Bioinformatics and Cheminformatics protocols for peptide analysis☆43Updated 2 years ago
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆31Updated last month