POLYGON VAE For de novo Polypharmacology
☆42Mar 5, 2025Updated last year
Alternatives and similar repositories for polygon
Users that are interested in polygon are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆12Oct 9, 2024Updated last year
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated 2 years ago
- ☆42Mar 26, 2025Updated last year
- Pocket dynamics analysis tool☆18Apr 24, 2026Updated 3 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆50Jun 5, 2026Updated 2 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 2024Updated last year
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆163May 14, 2025Updated last year
- CPSign - an open source modeling software made for QSAR, written in Java☆15Aug 17, 2024Updated last year
- MM-PBSA method for GROMACS. For full description, please visit homepage:☆15Aug 1, 2026Updated last week
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆44Sep 25, 2023Updated 2 years ago
- ☆26Jul 14, 2024Updated 2 years ago
- Official PyTorch Implementation of ADKF-IFT from Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property Prediction …☆10Jun 5, 2023Updated 3 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆114Oct 31, 2024Updated 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.
- ☆158Jul 31, 2025Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆67Jul 2, 2024Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 2 years ago
- Implementation of IDOLpro: Guided Multi-objective Generative AI to Enhance Structure-based Drug Design.☆16Jun 4, 2025Updated last year
- Weighted Ensemble Data Analysis and Plotting☆27Jul 17, 2026Updated 3 weeks ago
- PharmacoForge: Generates pharmacophores conditioned on a protein pocket using a diffusion model☆16Jan 6, 2026Updated 7 months ago
- Python toolkit for pre- and post-processing of FMO calculations☆17Jan 24, 2026Updated 6 months ago
- FeNNol Pretrained Models Collection☆21Dec 17, 2025Updated 7 months ago
- MDM☆58Feb 9, 2024Updated 2 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆44Apr 10, 2025Updated last year
- ☆13May 18, 2025Updated last year
- ☆22Apr 20, 2025Updated last year
- This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via React…☆21Sep 28, 2024Updated last year
- ☆128Jul 18, 2025Updated last year
- ☆33May 25, 2026Updated 2 months ago
- ☆80Feb 17, 2026Updated 5 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆31Jun 3, 2024Updated 2 years ago
- Lightweight induced fit docking☆22May 22, 2023Updated 3 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.
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson.☆19Jun 26, 2026Updated last month
- ☆28Oct 31, 2022Updated 3 years ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆20Dec 22, 2024Updated last year
- ☆18Sep 16, 2024Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆63Updated this week
- Official implementation of IJCAI'23 paper "MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation"☆15Aug 27, 2023Updated 2 years ago
- Cloud-based Drug Binding Structure Prediction☆48Jul 13, 2026Updated 3 weeks ago