"drug-discovery" Awesome Lists
awesome-pretrain-on-molecules
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
awesome chemical-language-models computational-chemistry drug-discovery drug-discovery-and-development finetuning gnns graph-representation-learning molecular-representation-learning molecule
545 stars
58 forks
242 projects
Last updated: 12 Oct 2026
awesome-small-molecule-ml
A curated list of resources for machine learning for small-molecule drug discovery
awesome awesome-list bioinformatics cheminformatics drug-discovery machine-learning
243 stars
30 forks
109 projects
Last updated: 06 Sep 2026
awesome-computational-biology
Awesome list of computational biology.
awesome awesome-list computational-biology drug-discovery drug-repurposing machine-learning
159 stars
20 forks
391 projects
Last updated: 02 Oct 2026
awesome-sbdd
Papers about Structure-based Drug Design (SBDD)
drug-discovery generative-model geometric-deep-learning protein-structure survey
152 stars
14 forks
446 projects
Last updated: 15 Sep 2026
awesome-drug-discovery
A collection of drug discovery, classification and representation learning papers with deep learning.
deep-learning drug-discovery recommender-system
43 stars
13 forks
104 projects
Last updated: 03 Jul 2026
Awesome-LLM-Centric-Molecular-Discovery
[ACL 2026] A collection of AWESOME things about LLM-Centric-Molecular-Discovery
acl awesome awesome-list cheminformatics drug-discovery generation large-language-models llm molecular molecular-discovery
27 stars
2 forks
73 projects
Last updated: 07 Sep 2026
awesome-AI4Drug-papers
A collection of AI for Drug Design related papers and corresponding code sources (in progress).
awesome awesome-list drug-discovery molecule protein
18 stars
2 forks
41 projects
Last updated: 07 Feb 2026
awesome-molecular-modeling-and-drug-discovery
A curated list of awesome Molecular Modeling And Drug Discovery 🔥
alphafold alphafold2 bioinformatics drug-discovery molecular-docking molecular-evolution molecular-generation molecular-modeling protein-engineering protein-sequence
11 stars
2 forks
58 projects
Last updated: 31 Jan 2026
awesome-ai-drug-repurposing
Collection of awesome drug repurposing publication leveraging ML and AI
ai awesome awesome-list bioinformatics data-science drug-discovery drug-discovery-knowledge-graph drug-repurposing
4 stars
2 forks
61 projects
Last updated: 09 Sep 2026
ontosight
Your AI Research Assistant
ai ant-design antd awesome-list chatbot drug-discovery drug-repurposing knowledge-graph llm molecular-biology
1 stars
0 forks
45 projects
Last updated: 24 Jan 2025