The BigBind protein-ligand binding dataset (and BayesBind benchmark)
☆21Oct 8, 2026Updated 3 weeks ago
Alternatives and similar repositories for bigbind
Users that are interested in bigbind are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Jul 14, 2025Updated last year
- TarPass, a benchmark for target-aware de novo molecular generation.☆16Sep 23, 2026Updated last month
- Deep Learning model for protein and ligand complex structure prediction from sequences and SMILES☆12Oct 31, 2023Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆52Sep 27, 2026Updated last month
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated last year
- Code and demos corresponding to our paper:"Accurate Pocket Identification for Binding-Site-Agnostic Docking", https://arxiv.org/abs/2502.…☆11Apr 24, 2026Updated 6 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆72Jul 5, 2026Updated 3 months ago
- ☆22Apr 7, 2023Updated 3 years ago
- ☆12Jan 28, 2024Updated 2 years ago
- AssayBench: An Assay-Level Virtual Cell Benchmark for LLMs and Agents☆17Sep 30, 2026Updated 3 weeks ago
- Evaluation of Reinforcement Learning in Transformer-based Molecular Design☆11Mar 11, 2024Updated 2 years ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆18Sep 13, 2025Updated last year
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆18Jun 27, 2023Updated 3 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆11May 25, 2026Updated 5 months ago
- PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the l…☆16Oct 6, 2026Updated 3 weeks ago
- App for serotonergic targets☆12Jan 8, 2026Updated 9 months ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated last year
- MolDockLab is a data-driven workflow developed to identify the best balanced consensus Structure-Based Virtual Screening (SBVS) workflow …☆14Jul 28, 2026Updated 3 months ago
- Open-source docking pipeline leveraging pairwise statistics☆16Jul 26, 2024Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆37Sep 1, 2026Updated last month
- ☆15Apr 4, 2025Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆13Apr 15, 2024Updated 2 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 3 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆72Nov 20, 2023Updated 2 years ago
- Ontology for PBPK modelling in life science domain.☆12Jul 15, 2026Updated 3 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆88Updated this week
- A Python package to flexibly aggregate ChEMBL data into ML-ready datasets using configurable quality filters☆16Oct 5, 2026Updated 3 weeks ago
- Prediction of alternative conformation and fold-switching proteins with ColabFold☆16Jul 7, 2026Updated 3 months ago
- ☆26Updated this week
- ☆25Jul 20, 2026Updated 3 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆18Jul 30, 2024Updated 2 years ago
- ☆13Jun 9, 2021Updated 5 years ago
- ☆18Jul 7, 2024Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆310Dec 23, 2025Updated 10 months ago
- ☆10Mar 27, 2025Updated last year
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆44Oct 9, 2024Updated 2 years ago
- ☆18Aug 5, 2023Updated 3 years ago