Deep generative models of 3D grids for structure-based drug discovery
☆238Mar 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:
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆202Feb 12, 2023Updated 3 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆398Nov 16, 2023Updated 2 years ago
- Novel molecules from a reference shape!☆82Jan 30, 2024Updated 2 years ago
- A deep learning framework for molecular docking☆905Feb 26, 2026Updated 2 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆156Nov 3, 2025Updated 6 months ago
- A Euclidean diffusion model for structure-based drug design.☆503Jun 25, 2025Updated 10 months ago
- ☆57Mar 14, 2024Updated 2 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- CReM: chemically reasonable mutations framework☆268Mar 17, 2026Updated last month
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆92Sep 2, 2025Updated 8 months ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Feb 27, 2022Updated 4 years ago
- Open Drug Discovery Toolkit☆461Dec 13, 2022Updated 3 years ago
- Interface for AutoDock, molecule parameterization☆361Apr 24, 2026Updated last week
- 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 implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆336Jan 10, 2024Updated 2 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆236Updated this week
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆435Jun 28, 2022Updated 3 years ago
- 3D_Molecular_Generation☆110Nov 23, 2024Updated last year
- ☆17Nov 14, 2022Updated 3 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆380Apr 17, 2024Updated 2 years ago
- ☆373May 24, 2025Updated 11 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆497Apr 27, 2026Updated last week
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 5 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆543Feb 19, 2025Updated last year
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆419Updated this week
- ☆26Oct 31, 2022Updated 3 years ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 8 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆206Apr 10, 2026Updated 3 weeks ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆233Apr 21, 2026Updated 2 weeks ago
- Protein surface topographical mapping tool☆30Aug 17, 2023Updated 2 years ago
- ATOM3D: tasks on molecules in three dimensions☆319Mar 2, 2023Updated 3 years ago
- active learning for accelerated high-throughput virtual screening☆204Jun 15, 2024Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆25Mar 11, 2022Updated 4 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- ☆14Jan 11, 2022Updated 4 years ago
- ☆14Dec 29, 2022Updated 3 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆966Jul 8, 2024Updated last year
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 years ago