The BigBind protein-ligand binding dataset (and BayesBind benchmark)
☆20Nov 14, 2024Updated last year
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:
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- Deep Learning model for protein and ligand complex structure prediction from sequences and SMILES☆12Oct 31, 2023Updated 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 last year
- ☆11May 25, 2026Updated 4 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆69Jul 5, 2026Updated 3 months 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.
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆52Sep 27, 2026Updated last week
- 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
- ☆13Apr 15, 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
- PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the l…☆16Updated this week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆36Sep 1, 2026Updated last month
- App for serotonergic targets☆12Jan 8, 2026Updated 9 months ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 3 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆71Nov 20, 2023Updated 2 years ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated last year
- ☆22Apr 7, 2023Updated 3 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆88Sep 1, 2026Updated last month
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- ☆18Aug 5, 2023Updated 3 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆309Dec 23, 2025Updated 9 months ago
- ☆25Jul 20, 2026Updated 2 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆23Feb 2, 2024Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆13Jun 9, 2021Updated 5 years ago
- ☆18Jul 7, 2024Updated 2 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆42Feb 8, 2024Updated 2 years ago
- Lo-Hi: Practical ML Drug Discovery Benchmark paper☆12Nov 13, 2023Updated 2 years ago
- HyperPCM: Robust task-conditioned modeling of drug-target interactions☆37Oct 1, 2024Updated 2 years ago
- Streamlined version of VirtualFlow combining both VFVS and VFLP☆22Jul 6, 2026Updated 3 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- NodeCoder is a general framework based on graph convolutional neural network for protein function prediction.☆33Aug 11, 2026Updated last month
- 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.
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆144Apr 9, 2026Updated 6 months ago
- Deep Neural Virtual Screening (DENVIS)☆17Oct 3, 2022Updated 4 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- KDS software for Kinase Drug Selectivity☆10Jun 22, 2026Updated 3 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 7 months ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- Open-source Deep Learning Framework for Allosteric Pocket Prediction☆17Jul 31, 2026Updated 2 months ago