This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
☆35Mar 24, 2025Updated last year
Alternatives and similar repositories for FragGen
Users that are interested in FragGen are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- When you face some problem in drug discovery, just delete☆13Aug 3, 2024Updated last year
- A universal structure-directed lead optimization☆76Jan 30, 2026Updated 5 months ago
- Official Implementation of CompassDock☆21Feb 13, 2026Updated 5 months ago
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆24May 22, 2025Updated last year
- benchmarking AI-powered docking methods from the perspective of virtual screening☆36Dec 26, 2024Updated last year
- 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.
- ☆17Sep 4, 2023Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆34Jun 17, 2026Updated last month
- ☆42Mar 26, 2025Updated last year
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆20Jun 19, 2025Updated last year
- ☆20Aug 5, 2025Updated 11 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆46Jun 26, 2024Updated 2 years ago
- ☆15Aug 8, 2025Updated 11 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆39Jul 16, 2024Updated 2 years ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- ☆10Jul 30, 2024Updated last year
- Diffusion model based protein-ligand flexible docking method☆118Oct 30, 2024Updated last year
- MolClaw: An Autonomous Agent with Hierarchical Skills for Drug Molecule Evaluation, Screening, and Optimization☆26May 19, 2026Updated 2 months ago
- ☆13Jun 7, 2024Updated 2 years ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆91Oct 6, 2025Updated 9 months ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆20Dec 22, 2024Updated last year
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆17Sep 13, 2025Updated 10 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆13Oct 9, 2024Updated last year
- ☆13Apr 15, 2024Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆93Mar 31, 2026Updated 3 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆38Jan 23, 2024Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 3 years ago
- ☆75Nov 7, 2025Updated 8 months ago
- ☆29Oct 7, 2024Updated last year
- ☆42Jun 3, 2025Updated last year
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆117Aug 13, 2025Updated 11 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- De novo drug design with deep interactome learning☆21Mar 19, 2026Updated 4 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆66Jul 2, 2024Updated 2 years ago
- A simple and effective Contrastive Graph-Image Pre-training framework for molecular representation learning (BIB 2023)☆12Sep 6, 2024Updated last year
- ☆18Feb 2, 2026Updated 5 months ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year