Deep generative models of 3D grids for structure-based drug discovery
β237Mar 10, 2023Updated 3 years ago
Alternatives and similar repositories for LiGAN
Users that are interested in LiGAN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- π A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)β201Feb 12, 2023Updated 3 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pocketsβ392Nov 16, 2023Updated 2 years ago
- Novel molecules from a reference shape!β82Jan 30, 2024Updated 2 years ago
- A deep learning framework for molecular dockingβ876Feb 26, 2026Updated last month
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]β111Jul 20, 2023Updated 2 years ago
- DigitalOcean Gradient AI Platform β’ AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflowsβ156Nov 3, 2025Updated 4 months ago
- A Euclidean diffusion model for structure-based drug design.β491Jun 25, 2025Updated 9 months ago
- β57Mar 14, 2024Updated 2 years ago
- Paper for releaseβ11Sep 24, 2021Updated 4 years ago
- CReM: chemically reasonable mutations frameworkβ264Mar 17, 2026Updated last week
- Interface for AutoDock, molecule parameterizationβ349Updated this week
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networksβ55Feb 27, 2022Updated 4 years ago
- Open Drug Discovery Toolkitβ462Dec 13, 2022Updated 3 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)β325Jan 10, 2024Updated 2 years ago
- Proton VPN Special Offer - Get 70% off β’ AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- 3D_Molecular_Generationβ107Nov 23, 2024Updated last year
- MoleculeKit: Your favorite molecule manipulation kitβ235Mar 11, 2026Updated 2 weeks ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discoveryβ87Sep 2, 2025Updated 6 months ago
- Hierarchical Generation of Molecular Graphs using Structural Motifsβ427Jun 28, 2022Updated 3 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Designβ373Apr 17, 2024Updated last year
- β17Nov 14, 2022Updated 3 years ago
- Interaction Fingerprints for protein-ligand complexes and moreβ481Mar 12, 2026Updated 2 weeks ago
- β371May 24, 2025Updated 10 months ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.β405Updated this week
- Proton VPN Special Offer - Get 70% off β’ AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).β52Jun 3, 2020Updated 5 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a proteinβ541Feb 19, 2025Updated last year
- β26Oct 31, 2022Updated 3 years ago
- Scoring of shape and ESP similarity with RDKitβ233Aug 19, 2025Updated 7 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpseβ205Mar 13, 2026Updated 2 weeks ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desigβ¦β228Jan 20, 2026Updated 2 months ago
- Protein surface topographical mapping toolβ30Aug 17, 2023Updated 2 years ago
- ATOM3D: tasks on molecules in three dimensionsβ318Mar 2, 2023Updated 3 years ago
- active learning for accelerated high-throughput virtual screeningβ202Jun 15, 2024Updated last year
- End-to-end encrypted cloud storage - Proton Drive β’ AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- β25Mar 11, 2022Updated 4 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.β45Jun 26, 2024Updated last year
- β14Jan 11, 2022Updated 4 years ago
- β14Dec 29, 2022Updated 3 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Modelsβ961Jul 8, 2024Updated last year
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative modelβ290Dec 23, 2025Updated 3 months ago
- Graph neural networks for molecular design.β380Mar 11, 2023Updated 3 years ago