Interpretable AI pipeline improving binding predictions for novel protein targets and ligands
☆32May 6, 2024Updated last year
Alternatives and similar repositories for AI-Bind
Users that are interested in AI-Bind are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Source code for "A universal framework for accurate and efficient geometric deep learning of molecular systems" (Nature Scientific Report…☆71Nov 12, 2025Updated 5 months ago
- Metal and Water prediction☆13Feb 5, 2025Updated last year
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆41May 6, 2024Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆45Oct 2, 2025Updated 6 months ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆141Jul 16, 2025Updated 8 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆32Jul 29, 2025Updated 8 months ago
- Extract ligand binding sites from PDB. Match the binding sites to de novo scaffolds.☆12Dec 29, 2020Updated 5 years ago
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆45Oct 28, 2024Updated last year
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- ☆39Jun 10, 2023Updated 2 years ago
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆13Feb 11, 2026Updated 2 months ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Jan 23, 2024Updated 2 years ago
- Deep Neural Virtual Screening (DENVIS)☆17Oct 3, 2022Updated 3 years ago
- HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity Prediction☆61Dec 9, 2024Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆39Jun 3, 2024Updated last year
- Script to facilitate the making of horizontal scripts☆18May 25, 2024Updated last year
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated 2 months ago
- ☆11Jan 2, 2021Updated 5 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Mar 19, 2025Updated last year
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆328Oct 6, 2025Updated 6 months ago
- Diffusion model based protein-ligand flexible docking method☆118Oct 30, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- An Interface-Predicting Language Model for Designing Peptide-Guided Protein Degraders☆16Sep 10, 2024Updated last year
- Real-time structure motif searching in protein 3D structures using an inverted index strategy☆14Jul 19, 2025Updated 8 months ago
- This is The repository for Paper "AttentionSiteDTI: Attention Based Model for Predicting Drug-Target Interaction Using Graph Representati…☆46Dec 8, 2023Updated 2 years ago
- ☆27Oct 30, 2023Updated 2 years ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆21Jan 4, 2025Updated last year
- 3D-CNN based water position prediction method☆11Nov 20, 2023Updated 2 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆542Feb 19, 2025Updated last year
- This repository contains the code for the work on protein-ligand interaction with GNNs and XAI☆36Jan 3, 2024Updated 2 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 9 months ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Water Network-Augmented Two-State model for Protein−Ligand Binding Affinity Prediction☆12Jun 10, 2023Updated 2 years ago
- ☆20Jul 3, 2024Updated last year
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆30Mar 4, 2026Updated last month
- Conformer multi-instance machine Learning☆60Sep 29, 2025Updated 6 months ago
- A program fror inter-protein contact prediction from structures of interacting proteins☆21Jun 1, 2024Updated last year
- Biological Relationships - Biorels data preparation infrastructure for biology and drug discovery☆15May 19, 2025Updated 10 months ago
- Computational Analysis of Novel Drug Opportunities☆41Jan 9, 2026Updated 3 months ago