Awesome De novo drugs design papers
☆92Nov 21, 2023Updated 2 years ago
Alternatives and similar repositories for awesome-denovo-papers
Users that are interested in awesome-denovo-papers are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆39Aug 14, 2026Updated last month
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆243Apr 21, 2026Updated 4 months ago
- Code for "De novo molecular design with chemical language models"☆13Nov 10, 2021Updated 4 years ago
- List of Molecular and Material design using Generative AI and Deep Learning☆953Updated this week
- FragIt main repository☆28Mar 6, 2026Updated 6 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.
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆17Mar 20, 2023Updated 3 years ago
- Papers about Structure-based Drug Design (SBDD)☆152Sep 1, 2025Updated last year
- ☆14Oct 9, 2024Updated last year
- De Novo Drug Design with RNNs and Transformers☆185Feb 19, 2026Updated 7 months ago
- ☆13Nov 26, 2024Updated last year
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆79Mar 27, 2025Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical…☆36Feb 3, 2026Updated 7 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Benchmarks for generative chemistry☆533Feb 11, 2024Updated 2 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 3 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆71Nov 20, 2023Updated 2 years ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆22Jan 4, 2025Updated last year
- ☆11Nov 23, 2018Updated 7 years ago
- Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds☆10Jun 16, 2020Updated 6 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Apr 22, 2021Updated 5 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆397Apr 17, 2024Updated 2 years ago
- ☆18Aug 5, 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.
- ☆28Oct 31, 2022Updated 3 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆27Dec 31, 2021Updated 4 years ago
- ☆60May 9, 2025Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆410Nov 16, 2023Updated 2 years ago
- A curated list of resources for machine learning for small-molecule drug discovery☆243Nov 25, 2023Updated 2 years ago
- ☆38May 22, 2024Updated 2 years ago
- Awesome papers related to generative molecular modeling and design.☆347Aug 13, 2026Updated last month
- Extracting medicinal chemistry intuition via preference machine learning☆122Aug 19, 2026Updated last month
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 5 years ago
- A Euclidean diffusion model for structure-based drug design.☆530Jun 25, 2025Updated last year
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆33May 17, 2024Updated 2 years ago
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆33Apr 25, 2025Updated last year
- ☆13Oct 6, 2024Updated last year