Hugging Face
Models
Datasets
Spaces
Buckets
new
Docs
Enterprise
Pricing
Website
Tasks
HuggingChat
Collections
Languages
Organizations
Community
Blog
Posts
Daily Papers
Hardware
Learn
Discord
Forum
GitHub
Solutions
Team & Enterprise
Hugging Face PRO
Enterprise Support
Inference Providers
Inference Endpoints
Storage Buckets
Log In
Sign Up
Edit Datasets filters
Main
Tasks
Libraries
Languages
Licenses
Other
1
Reset Other
accueil-transporteur
Synthetic
art
code
medical
biology
finance
legal
chemistry
agent
music
climate
Apply filters
Datasets
149
Full-text search
Edit filters
Sort: Trending
Active filters:
drug-discovery
Clear all
openadmet/ASAP_Polaris_OpenADMET_challenge
Preview
•
Updated
Jan 12
•
143
•
1
ScaleAI/DrugDiscoveryBench
Viewer
•
Updated
Jun 26
•
82
•
163
•
1
datamol-io/safe-gpt
Viewer
•
Updated
Jan 12
•
1.17B
•
7.03k
•
4
tlemenestrel/Smiles2Dock
Viewer
•
Updated
Aug 21, 2025
•
17.9M
•
424
•
1
gbyuvd/coconut-chembl34-selfies-mlm
Viewer
•
Updated
Sep 6, 2025
•
270k
•
97
gbyuvd/coconut-chembl34-mol-sim
Viewer
•
Updated
Sep 6, 2025
•
1.17M
•
55
gbyuvd/chembl34-hs221-drugtarget
Viewer
•
Updated
Sep 6, 2025
•
221k
•
84
•
1
liuganghuggingface/Llamole-MolQA
Viewer
•
Updated
Oct 10, 2024
•
128k
•
92
•
1
Metanova/SAVI-2020
Updated
Sep 23, 2025
•
5.5k
•
2
vmsavla/ro4_vs_d2
Viewer
•
Updated
Apr 23, 2025
•
15.5M
•
47
jablonkagroup/chempile-mlift
Viewer
•
Updated
Jul 27, 2025
•
51.5M
•
6.72k
•
14
jablonkagroup/chempile-lift
Viewer
•
Updated
Jan 12
•
176M
•
898
•
7
oxai4science/sagan-mc
Viewer
•
Updated
May 27, 2025
•
423k
•
132
•
6
photonmz/pdbbindpp-2020
Updated
May 26, 2025
•
79
•
2
HydroSophyTech/ToxiMol-benchmark
Viewer
•
Updated
May 17
•
660
•
399
•
2
Derify/pubchem_10m_genmol_similarity
Viewer
•
Updated
Sep 9, 2025
•
21M
•
114
•
1
FuhaiLiAiLab/BioMedGraphica
Viewer
•
Updated
Mar 27
•
835k
•
233
summykai/chem-rlvr-TEST
Viewer
•
Updated
Jul 30, 2025
•
7k
•
143
summykai/chem-rlvr-TEST-2
Viewer
•
Updated
Jul 31, 2025
•
10.4k
•
89
summykai/chem-rlvr-TEST-3
Viewer
•
Updated
Jul 31, 2025
•
16.7k
•
96
summykai/chem-rlvr-TEST-4
Viewer
•
Updated
Jul 31, 2025
•
16.7k
•
102
gomesgroup/iron-mind-data
Updated
Jun 22
•
82
•
1
summykai/chem-rlvr-TEST-5
Viewer
•
Updated
Aug 9, 2025
•
16.7k
•
101
molport/In-stock-Screening-Compound-Database
Viewer
•
Updated
3 days ago
•
5.41M
•
48
•
1
eve-bio/drug-target-activity
Viewer
•
Updated
Jun 18
•
654k
•
126
•
38
Y-Tarl/BioGraphFusion
Viewer
•
Updated
Sep 22, 2025
•
156k
•
50
•
1
hugging-science/awesome-food-allergy-datasets
Viewer
•
Updated
Oct 15, 2025
•
72
•
36
•
6
Tc-43/novel_myosin_modulator_designs
Updated
Jun 23
•
7
Tc-43/KRAS_CyclophilinA_MolecularGlue
Updated
Jun 23
•
128
Tc-43/CyclinA_RXL_PPI_BLOCKER
Updated
Jun 23
•
251
Previous
1
2
3
...
5
Next