Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
☆219Jul 6, 2023Updated 3 years ago
Alternatives and similar repositories for DrugEx
Users that are interested in DrugEx are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- De Novo Drug Design with RNNs and Transformers☆194Oct 15, 2026Updated 2 weeks ago
- Deep Reinforcement Learning for de-novo Drug Design☆374Dec 8, 2021Updated 4 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆336Jul 20, 2021Updated 5 years ago
- ☆180Apr 22, 2022Updated 4 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆414Nov 16, 2023Updated 2 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.
- Open Drug Discovery Toolkit☆476Updated this week
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago
- Benchmarks for generative chemistry☆535Feb 11, 2024Updated 2 years ago
- ☆378May 24, 2025Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆304Updated this week
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆996Jul 8, 2024Updated 2 years ago
- ☆141Nov 6, 2022Updated 3 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Feb 27, 2022Updated 4 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 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.
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆215Sep 22, 2023Updated 3 years ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,095Updated this week
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆203Jan 27, 2022Updated 4 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆168Apr 7, 2023Updated 3 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆250Updated this week
- Interaction Fingerprints for protein-ligand complexes and more☆554Updated this week
- ☆29Mar 16, 2023Updated 3 years ago
- ☆54Jan 17, 2026Updated 9 months ago
- Novel molecules from a reference shape!☆84Jan 30, 2024Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A Euclidean diffusion model for structure-based drug design.☆537Jun 25, 2025Updated last year
- A script to run structural alerts using the RDKit and ChEMBL☆173Feb 17, 2026Updated 8 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆136Mar 16, 2023Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆136Aug 13, 2024Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆283Oct 1, 2026Updated last month
- ☆178Jul 15, 2023Updated 3 years ago
- A deep learning framework for molecular docking☆1,015Updated this week
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆14Apr 29, 2020Updated 6 years ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 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.
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆41Aug 14, 2026Updated 2 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆245Apr 21, 2026Updated 6 months ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆402Apr 17, 2024Updated 2 years ago
- A curated list of resources for machine learning for small-molecule drug discovery☆245Nov 25, 2023Updated 2 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 4 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago