A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)
☆25Nov 6, 2024Updated last year
Alternatives and similar repositories for GCDM-SBDD
Users that are interested in GCDM-SBDD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- [AAAI 2024] Binding-Adaptive Diffusion Models for Structure-Based Drug Design☆22Mar 31, 2024Updated 2 years ago
- TAGMol: Target-Aware Gradient-guided Molecule Generation (ICML'24 ML4LMS Workshop)☆15Aug 29, 2024Updated 2 years ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆243May 30, 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
- Implementation of IDOLpro: Guided Multi-objective Generative AI to Enhance Structure-based Drug Design.☆16Jun 4, 2025Updated last year
- 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.
- ☆13Oct 5, 2026Updated 3 weeks ago
- Official code base for "General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design"☆15Jul 18, 2025Updated last year
- ☆12Jul 31, 2020Updated 6 years ago
- BEER - Biophysical Evaluation Engine for Residues☆13Jun 16, 2026Updated 4 months ago
- ☆61May 9, 2025Updated last year
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Jul 17, 2026Updated 3 months ago
- ☆15Dec 4, 2023Updated 2 years ago
- Water Network-Augmented Two-State model for Protein−Ligand Binding Affinity Prediction☆12Jun 10, 2023Updated 3 years ago
- Research repository for diffusion based structure based drug design☆31Mar 12, 2025Updated last year
- 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.
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆164May 14, 2025Updated last year
- Command line tool to generate Kripo fingerprints from Protein Data Bank files.☆19Dec 26, 2022Updated 3 years ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆31Feb 20, 2024Updated 2 years ago
- ☆16Sep 2, 2026Updated last month
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆414Nov 16, 2023Updated 2 years ago
- A script for analysing well tempered metadynamics☆11Apr 8, 2021Updated 5 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆52Oct 21, 2022Updated 4 years ago
- 3D_Molecular_Generation☆117Nov 23, 2024Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆39Jan 23, 2024Updated 2 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆86Dec 4, 2021Updated 4 years ago
- ☆119Apr 17, 2023Updated 3 years ago
- ☆15Nov 18, 2025Updated 11 months ago
- MolWall: "Wall of molecules" interface to see and rate molecules☆13Mar 15, 2023Updated 3 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- ☆21Dec 22, 2024Updated last year
- Linux and MacOS codes to simulate protein transition pathways with eBDIMS2☆13Sep 26, 2026Updated last month
- galaxydock_dl for public☆11Dec 22, 2024Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆52Sep 27, 2026Updated last month
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Software for automated processing of alchemical free energy calculations☆12Nov 7, 2022Updated 3 years ago
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆115Oct 31, 2024Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 3 years ago
- A Euclidean diffusion model for structure-based drug design.☆537Jun 25, 2025Updated last year
- AdaptiveFlow for Ligand Preparation (AFLP)☆10May 27, 2026Updated 5 months ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆146Sep 7, 2026Updated last month
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆350Jan 10, 2024Updated 2 years ago