Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adversarial Networks
☆92Oct 30, 2025Updated 5 months ago
Alternatives and similar repositories for DrugGEN
Users that are interested in DrugGEN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 years ago
- ☆17Sep 4, 2023Updated 2 years ago
- Official implementation of DrugGEN in PyTorch☆12Oct 27, 2023Updated 2 years ago
- ☆10Nov 23, 2018Updated 7 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆392Nov 16, 2023Updated 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.
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Oct 21, 2022Updated 3 years ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆108Dec 1, 2024Updated last year
- ☆17Nov 14, 2022Updated 3 years ago
- Source code and data files for "PEMT: A patent enrichment tool with applicability in drug discovery"☆16Jan 27, 2025Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆12Jun 3, 2025Updated 10 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- A ligand-and-structure dual-driven deep reinforcement learning method for target-specific molecular generation☆38May 16, 2025Updated 10 months ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Oct 3, 2022Updated 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- A collection of small scripts and utilities that would otherwise float around in other repositories☆15Apr 4, 2025Updated last year
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆18Jun 27, 2023Updated 2 years ago
- ☆14Feb 20, 2025Updated last year
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆24Nov 6, 2024Updated last year
- ☆14Dec 29, 2022Updated 3 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- ☆83Dec 4, 2021Updated 4 years ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆158Mar 26, 2026Updated 2 weeks ago
- The OpenMM Cookbook and Tutorials☆56Feb 11, 2026Updated 2 months ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- A Euclidean diffusion model for structure-based drug design.☆499Jun 25, 2025Updated 9 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Mar 7, 2025Updated last year
- ☆17Sep 14, 2022Updated 3 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- ☆176Apr 22, 2022Updated 3 years ago
- ☆17May 14, 2022Updated 3 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆221Mar 4, 2026Updated last month
- ☆16Dec 2, 2025Updated 4 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆63Dec 17, 2025Updated 3 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 2 years ago
- Protocols for running MD simulations in Gromacs☆10Jun 18, 2024Updated last year
- De Novo Drug Design with RNNs and Transformers☆177Feb 19, 2026Updated last month
- ☆22Apr 7, 2023Updated 3 years ago
- Open Source Mycetoma's First Series of Molecules☆10Sep 22, 2025Updated 6 months ago
- ☆21Oct 2, 2024Updated last year