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"☆74Apr 17, 2024Updated 2 years ago
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- ☆41Jun 24, 2024Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆30Jun 30, 2025Updated last year
- ☆17Dec 25, 2025Updated 9 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆119Aug 13, 2025Updated last year
- 3D_Molecular_Generation☆116Nov 23, 2024Updated last year
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Jul 26, 2023Updated 3 years ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆72Jul 27, 2023Updated 3 years ago
- ☆20Jul 3, 2024Updated 2 years ago
- ☆21Dec 22, 2024Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆41Aug 14, 2026Updated last month
- BAPA preprocessing scripts and model☆24Jul 22, 2021Updated 5 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆46Jun 26, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆40Jun 30, 2024Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆411Nov 16, 2023Updated 2 years ago
- [TMLR 24'] TacoGFN: Target Conditioned GFlowNet for Structure-based Drug Design☆21May 31, 2026Updated 4 months ago
- ☆14May 15, 2024Updated 2 years ago
- When you face some problem in drug discovery, just delete☆13Aug 3, 2024Updated 2 years ago
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆25Nov 6, 2024Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆41May 19, 2024Updated 2 years ago
- ☆46Sep 24, 2025Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆18Aug 5, 2023Updated 3 years ago
- This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…☆15May 1, 2023Updated 3 years ago
- ☆42Jun 3, 2025Updated last year
- Data and code required to reach the main conclusions of the fastsmcg paper☆11Sep 19, 2023Updated 3 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆21Sep 25, 2024Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 3 years ago
- ☆19Jun 27, 2024Updated 2 years ago
- Papers about Structure-based Drug Design (SBDD)☆154Sep 1, 2025Updated last year
- ☆61May 9, 2025Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Contributed and additional nodes for maize☆23Feb 18, 2026Updated 7 months ago
- Token-Mol 1.0:tokenized drug design with large language model☆67Jun 1, 2026Updated 4 months ago
- Code for "RGFN: Synthesizable Molecular Generation Using GFlowNets" (NeurIPS 2024)☆31Jun 9, 2025Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆77Nov 23, 2024Updated last year
- ☆39Jan 8, 2021Updated 5 years ago
- scripts to find PBD structures for cancer driver proteins☆31Feb 27, 2026Updated 7 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆67Jul 2, 2024Updated 2 years ago