Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
☆68Jul 2, 2024Updated 2 years ago
Alternatives and similar repositories for DeepICL
Users that are interested in DeepICL are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 3D_Molecular_Generation☆117Nov 23, 2024Updated last year
- ☆29Jun 18, 2023Updated 3 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- ☆12Jul 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.
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13May 17, 2026Updated 5 months ago
- ☆67Nov 28, 2023Updated 2 years ago
- ☆163Jul 31, 2025Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- Implementation of the Paper "Physics Informed Diffusion Model for Protein Pocket Specific 3D Molecular Generation" published in Computers…☆16Mar 14, 2024Updated 2 years ago
- A Euclidean diffusion model for structure-based drug design.☆537Jun 25, 2025Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆53Sep 27, 2026Updated last month
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆13Oct 2, 2023Updated 3 years ago
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Feb 13, 2022Updated 4 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.
- ML-guided visual inspection for molecular docking☆22Jun 3, 2025Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆31Feb 20, 2024Updated 2 years ago
- ☆10Apr 24, 2025Updated last year
- ☆13Jul 14, 2025Updated last year
- ☆29Mar 16, 2023Updated 3 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆77Nov 23, 2024Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆24Feb 20, 2025Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆41Aug 14, 2026Updated 2 months ago
- ☆28Oct 31, 2022Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆46Jun 26, 2024Updated 2 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆39Jan 23, 2024Updated 2 years ago
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Jul 26, 2023Updated 3 years ago
- ☆14May 15, 2024Updated 2 years ago
- ☆12Oct 9, 2024Updated 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.
- ☆11Oct 3, 2026Updated 3 weeks ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆414Nov 16, 2023Updated 2 years ago
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆164May 14, 2025Updated last year
- ☆14Dec 29, 2022Updated 3 years ago
- ☆26Jul 14, 2024Updated 2 years ago
- ☆58Mar 14, 2024Updated 2 years ago
- source code for deppHop☆36Aug 19, 2022Updated 4 years ago