Papers about Structure-based Drug Design (SBDD)
☆145Sep 1, 2025Updated 7 months ago
Alternatives and similar repositories for Awesome-SBDD
Users that are interested in Awesome-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:
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆330Jan 10, 2024Updated 2 years ago
- 3D_Molecular_Generation☆109Nov 23, 2024Updated last year
- Official repository for MolCRAFT series☆149Oct 27, 2025Updated 5 months ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆71Jul 27, 2023Updated 2 years ago
- ☆42Jun 3, 2025Updated 10 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆73Apr 17, 2024Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆392Nov 16, 2023Updated 2 years ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆182Mar 22, 2026Updated 2 weeks ago
- List of Molecular and Material design using Generative AI and Deep Learning☆927Mar 29, 2026Updated last week
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆156May 14, 2025Updated 10 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆17Feb 23, 2024Updated 2 years ago
- NeurIPS 2023 Spotlight paper: Full atom protein pocket design via iterative refinement☆47Oct 28, 2023Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆293Dec 23, 2025Updated 3 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.
- ☆149Jul 31, 2025Updated 8 months ago
- ☆18Aug 5, 2023Updated 2 years ago
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆18Nov 19, 2024Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆31Feb 20, 2024Updated 2 years ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆141Jul 16, 2025Updated 8 months ago
- Official code repository of < CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph >☆326Sep 14, 2025Updated 6 months ago
- Awesome De novo drugs design papers☆92Nov 21, 2023Updated 2 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆214Apr 15, 2025Updated 11 months ago
- 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.
- ☆17Oct 26, 2024Updated last year
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Jul 26, 2023Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆92Mar 31, 2026Updated last week
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆68Jul 20, 2025Updated 8 months ago
- ☆29Oct 7, 2024Updated last year
- Plausibility checks for generated molecule poses.☆369Mar 7, 2026Updated last month
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Feb 21, 2024Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆50Mar 11, 2024Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- AI-powered Virtual Screening☆87Jun 23, 2023Updated 2 years ago
- ☆21Dec 11, 2024Updated last year
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆18Mar 30, 2026Updated last week
- Structure-based drug design based on Retrieval Augmented Generation☆26Nov 7, 2025Updated 5 months ago
- A Euclidean diffusion model for structure-based drug design.☆499Jun 25, 2025Updated 9 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 2 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆33May 23, 2024Updated last year