Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"
☆31Feb 20, 2024Updated 2 years ago
Alternatives and similar repositories for DrugGPS_ICML23
Users that are interested in DrugGPS_ICML23 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆73Apr 17, 2024Updated last year
- ☆39Jun 24, 2024Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆30Jun 30, 2025Updated 9 months ago
- 3D_Molecular_Generation☆107Nov 23, 2024Updated last year
- [TMLR 24'] TacoGFN: Target Conditioned GFlowNet for Structure-based Drug Design☆17Jul 16, 2025Updated 8 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Jul 26, 2023Updated 2 years ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆70Jul 27, 2023Updated 2 years ago
- ☆20Jul 3, 2024Updated last year
- ☆20Dec 22, 2024Updated last year
- BAPA preprocessing scripts and model☆25Jul 22, 2021Updated 4 years ago
- Open-source protein-based pharmacophore modeling software☆37Feb 15, 2025Updated last year
- This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…☆14May 1, 2023Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆111Aug 13, 2025Updated 7 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- ☆14May 15, 2024Updated last year
- Fragment-based Molecular Expansion☆27Jan 11, 2024Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆393Nov 16, 2023Updated 2 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆90Jul 15, 2025Updated 8 months ago
- ☆18Aug 5, 2023Updated 2 years ago
- When you face some problem in drug discovery, just delete☆13Aug 3, 2024Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- ☆36Jun 30, 2024Updated last year
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆40May 19, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- ☆42Jun 3, 2025Updated 9 months ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆33May 23, 2024Updated last year
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Sep 19, 2023Updated 2 years ago
- Activity-Cliff Awareness Enables Robust Graph Learning for Molecular Property Prediction☆47Nov 30, 2025Updated 4 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 2 years ago
- Papers about Structure-based Drug Design (SBDD)☆144Sep 1, 2025Updated 6 months ago
- Exploring QSAR Models for Activity-Cliff Prediction☆23May 17, 2024Updated last year
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆24Nov 6, 2024Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆76Nov 23, 2024Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- ☆17Dec 5, 2024Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆70Nov 20, 2023Updated 2 years ago
- ☆37Jan 8, 2021Updated 5 years ago
- scripts to find PBD structures for cancer driver proteins☆31Feb 27, 2026Updated last month
- ☆19Jun 27, 2024Updated last year
- Official repository for MolCRAFT series☆146Oct 27, 2025Updated 5 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆51Sep 3, 2020Updated 5 years ago