biomed-AI / GPSiteView external linksLinks
Geometry-aware protein binding site predictor
☆25Aug 29, 2024Updated last year
Alternatives and similar repositories for GPSite
Users that are interested in GPSite are comparing it to the libraries listed below
Sorting:
- Protein-protein interacting site predictor using deep graph convolutional network☆12Jan 3, 2023Updated 3 years ago
- P2PXML: Deep Geometric Framework to Predict Antibody-Antigen Binding Affinity☆13Nov 8, 2025Updated 3 months ago
- ☆15May 29, 2024Updated last year
- App for serotonergic targets☆12Jan 8, 2026Updated last month
- The Functional Analysis through Hidden Markov Models Software and Server☆14Nov 6, 2014Updated 11 years ago
- ☆13Dec 5, 2024Updated last year
- A script using RDKit to reproduce the BBB score reported by Gupta.☆11Jul 20, 2021Updated 4 years ago
- ☆11Jul 1, 2024Updated last year
- ☆17Jan 2, 2025Updated last year
- SE(3) diffusion models for generating CDR loops☆10Feb 6, 2024Updated 2 years ago
- ISMB-24/Bioinformatics: Tertiary Structure-based RNA Inverse Folding with Generative Diffusion Models☆52Nov 17, 2024Updated last year
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Dec 10, 2025Updated 2 months ago
- few-shot compound activity regression☆13Aug 19, 2024Updated last year
- ☆13Jun 9, 2021Updated 4 years ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 9 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 7 months ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆12Feb 24, 2022Updated 3 years ago
- ☆10May 16, 2020Updated 5 years ago
- The standalone version / cli-tool of SPOT-Contact-Single available for public use for research purposes.☆16Feb 1, 2024Updated 2 years ago
- GATSol, an enhanced predictor of protein solubility through the synergy of 3D structure information and large language modeling☆17Sep 7, 2024Updated last year
- Lots of plots, various labeling, axis and color scaling functions.☆13Nov 15, 2025Updated 2 months ago
- POLYGON VAE For de novo Polypharmacology☆42Mar 5, 2025Updated 11 months ago
- A fast sampling and analysis tool for biomolecules☆16Jan 20, 2025Updated last year
- MD DaVis: A python package to analyze molecular dynamics trajectories of proteins☆17Feb 17, 2025Updated 11 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆73Mar 27, 2025Updated 10 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Jan 28, 2026Updated 2 weeks ago
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆18Jun 27, 2023Updated 2 years ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- Scripts to design DropSynth oligos☆16Dec 2, 2020Updated 5 years ago
- ☆17Jun 24, 2021Updated 4 years ago
- Inverted Repeats Finder: a program to analyze DNA and RNA sequences☆21Feb 21, 2025Updated 11 months ago
- Fast and accurate protein function prediction from sequence through pretrained language model and homology-based label diffusion☆45Jul 27, 2024Updated last year
- Visualize sequence and multiple sequence alignment (MSA)☆15May 30, 2022Updated 3 years ago
- ☆30Mar 20, 2025Updated 10 months ago
- ☆15Jun 21, 2022Updated 3 years ago
- Multiresolution Graph Transformers and Wavelet Positional Encoding for Learning Long-Range and Hierarchical Structures☆23Oct 27, 2023Updated 2 years ago
- Transformer Based Language Model for Peptide Property Prediction☆49Aug 2, 2024Updated last year
- ☆20Sep 25, 2020Updated 5 years ago
- Neural Iterative Selection-Expansion using LigandMPNN/LASErMPNN and Boltz-2x☆30Jan 23, 2026Updated 3 weeks ago