an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets
☆163May 14, 2025Updated last year
Alternatives and similar repositories for PocketFlow
Users that are interested in PocketFlow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆158Jul 31, 2025Updated last year
- Official repository for MolCRAFT series☆159Oct 27, 2025Updated 9 months ago
- ☆42Jun 3, 2025Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆94Mar 31, 2026Updated 4 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆408Nov 16, 2023Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆26Jul 14, 2024Updated 2 years ago
- 3D_Molecular_Generation☆116Nov 23, 2024Updated last year
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆346Jan 10, 2024Updated 2 years ago
- ☆66Nov 28, 2023Updated 2 years ago
- POLYGON VAE For de novo Polypharmacology☆42Mar 5, 2025Updated last year
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆77Mar 27, 2025Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆51Jun 5, 2026Updated 2 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆78Nov 23, 2024Updated last year
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆255Sep 29, 2025Updated 10 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Multi-domain Distribution Learning for De Novo Drug Design☆166Jan 26, 2026Updated 6 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆303Dec 23, 2025Updated 7 months ago
- Diffusion model based protein-ligand flexible docking method☆120Oct 30, 2024Updated last year
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆32May 17, 2024Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆67Jul 2, 2024Updated 2 years ago
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆114Oct 31, 2024Updated last year
- ☆42Mar 26, 2025Updated last year
- Language models for drug discovery using torchrl☆120Jul 29, 2026Updated 2 weeks ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆35Jul 29, 2026Updated 2 weeks ago
- A Euclidean diffusion model for structure-based drug design.☆525Jun 25, 2025Updated last year
- Papers about Structure-based Drug Design (SBDD)☆153Sep 1, 2025Updated 11 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆38Jan 23, 2024Updated 2 years ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆143Sep 3, 2025Updated 11 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆31Jun 3, 2024Updated 2 years ago
- Modelling protein conformational landscape with Alphafold☆61Aug 29, 2025Updated 11 months ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆70Dec 16, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆54Jan 17, 2026Updated 6 months ago
- ☆26Mar 11, 2022Updated 4 years ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆227Apr 15, 2025Updated last year
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆177Jun 25, 2026Updated last month
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆243May 30, 2025Updated last year
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆835Updated this week
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆87Jan 8, 2025Updated last year