☆41Jun 24, 2024Updated 2 years ago
Alternatives and similar repositories for DiffDec
Users that are interested in DiffDec are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆60May 9, 2025Updated last year
- ☆13Jul 5, 2024Updated 2 years ago
- ☆40Feb 20, 2026Updated 5 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆30Jun 30, 2025Updated last year
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆19Jun 3, 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 last week
- Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with Mo…☆32Aug 2, 2026Updated last week
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆37Oct 2, 2023Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆46Jun 26, 2024Updated 2 years ago
- ☆27May 15, 2019Updated 7 years ago
- ☆42Jun 3, 2025Updated last year
- A web-based novel drug design platform for up-to-date bioisosteric replacement☆29May 13, 2026Updated 2 months ago
- ☆23Mar 11, 2023Updated 3 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆71Nov 20, 2023Updated 2 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆102Jul 15, 2025Updated last year
- ☆39Jun 30, 2024Updated 2 years ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆31Feb 20, 2024Updated 2 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆29Dec 2, 2025Updated 8 months ago
- De Novo Drug Design with RNNs and Transformers☆184Feb 19, 2026Updated 5 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆70Feb 21, 2024Updated 2 years ago
- ☆68Mar 11, 2023Updated 3 years ago
- 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.
- ☆66Nov 28, 2023Updated 2 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆16Mar 20, 2023Updated 3 years ago
- ☆18Aug 5, 2023Updated 3 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated last year
- ☆63Sep 18, 2025Updated 10 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago
- ☆17Jul 7, 2024Updated 2 years ago
- ☆42Mar 26, 2025Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆28Oct 16, 2023Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆24Aug 18, 2025Updated 11 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- ☆102Aug 23, 2024Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆100Aug 25, 2021Updated 4 years ago
- ☆13Oct 9, 2024Updated last year
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 4 years ago