Deep generative models of voxel 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)☆206Feb 12, 2023Updated 3 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆408Nov 16, 2023Updated 2 years ago
- Novel molecules from a reference shape!☆83Jan 30, 2024Updated 2 years ago
- A deep learning framework for molecular docking☆962Jun 29, 2026Updated last month
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 3 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 9 months ago
- A Euclidean diffusion model for structure-based drug design.☆525Jun 25, 2025Updated last year
- ☆58Mar 14, 2024Updated 2 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆92Sep 2, 2025Updated 11 months ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- CReM: chemically reasonable mutations framework☆280Updated this week
- Open Drug Discovery Toolkit☆470Dec 13, 2022Updated 3 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆346Jan 10, 2024Updated 2 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.
- MoleculeKit: Your favorite molecule manipulation kit☆238Updated this week
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆442Jun 28, 2022Updated 4 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆394Apr 17, 2024Updated 2 years ago
- 3D_Molecular_Generation☆116Nov 23, 2024Updated last year
- ☆377May 24, 2025Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 6 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆530Aug 1, 2026Updated 2 weeks ago
- Interface for AutoDock, molecule parameterization☆385Aug 8, 2026Updated last week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆547Feb 19, 2025Updated last year
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆451Jul 5, 2026Updated last month
- Scoring of shape and ESP similarity with RDKit☆236Aug 19, 2025Updated 11 months ago
- ☆28Oct 31, 2022Updated 3 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆207Jun 28, 2026Updated last month
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆242Apr 21, 2026Updated 3 months 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
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 2 years ago
- ATOM3D: tasks on molecules in three dimensions☆319Mar 2, 2023Updated 3 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.
- active learning for accelerated high-throughput virtual screening☆212Jun 15, 2024Updated 2 years ago
- ☆26Mar 11, 2022Updated 4 years ago
- ☆14Jan 11, 2022Updated 4 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆988Jul 8, 2024Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago