Technetium GA-II GenerativeAI Design Sets
Collection
De novo AI-designed small-molecule ligands docked into therapeutic targets, as protein-ligand complexes (Technetium GA-II platform). • 14 items • Updated • 1
Cheng Hu
Tc-43
AI & ML interests
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Technetium GA-II GenerativeAI Design Sets updated a dataset about 1 hour ago
Tc-43/SAMTOR_Novel_Target_Designs_GA-II published a dataset about 1 hour ago
Tc-43/SAMTOR_Novel_Target_Designs_GA-IIOrganizations
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Post
2098
We are never going to have enough experimental data to train AI for science. That is not a funding problem, it is arithmetic. The PDB has accumulated 258,000 structures in 55 years. One generative run produces more protein–ligand poses than that in a week.
If AI4Science is going to get a data substrate at the scale that made language models work, simulation has to supply it. Experiment will not, at any budget.
But scale is worthless if the labels are wrong, and that is where most synthetic chemistry data quietly fails. A docking score looks like a number you can train on. Often it is not.
Most generated-molecule datasets ship SMILES and nothing else, which makes them impossible to check. I've published 13 that don't.
5,472 de novo small-molecule designs — each with the receptor it was designed against, in the same coordinate frame as the pose, plus an SDF with bond orders and formal charges, per-design properties, and the contact residues for every pose. Load, rescore or re-dock any of them without reconstructing anything.
Targeted protein degradation
· GID4 / CTLH — 1,567
· Cereblon — 221
RAS via cyclophilin A tri-complex
· NRAS·CypA macrocyclic glues (9BG0) — 180
· KRAS·CypA glues — 40
Oncology
· HIF-2α PAS-B — 69
· Cyclin A RxL groove — 57
· WRN helicase, MSI-H synthetic lethal — 34
Cardiovascular & metabolic
· PDE5 catalytic site (2H42) — 2,090
· Lipoprotein(a) / apo(a) KIV-8 (8TCE) — 100
· ACE2·B0AT1 (SLC6A19, PKU) — 38
· Myosin motor domain — 22
Neuro & immune
· OX2R orthosteric, active state (7SQO) — 878
· NLRP3 NACHT — 176
https://huggingface.co/collections/Tc-43/technetium-ga-ii-generativeai-design-sets
cc @hugging-science
If AI4Science is going to get a data substrate at the scale that made language models work, simulation has to supply it. Experiment will not, at any budget.
But scale is worthless if the labels are wrong, and that is where most synthetic chemistry data quietly fails. A docking score looks like a number you can train on. Often it is not.
Most generated-molecule datasets ship SMILES and nothing else, which makes them impossible to check. I've published 13 that don't.
5,472 de novo small-molecule designs — each with the receptor it was designed against, in the same coordinate frame as the pose, plus an SDF with bond orders and formal charges, per-design properties, and the contact residues for every pose. Load, rescore or re-dock any of them without reconstructing anything.
Targeted protein degradation
· GID4 / CTLH — 1,567
· Cereblon — 221
RAS via cyclophilin A tri-complex
· NRAS·CypA macrocyclic glues (9BG0) — 180
· KRAS·CypA glues — 40
Oncology
· HIF-2α PAS-B — 69
· Cyclin A RxL groove — 57
· WRN helicase, MSI-H synthetic lethal — 34
Cardiovascular & metabolic
· PDE5 catalytic site (2H42) — 2,090
· Lipoprotein(a) / apo(a) KIV-8 (8TCE) — 100
· ACE2·B0AT1 (SLC6A19, PKU) — 38
· Myosin motor domain — 22
Neuro & immune
· OX2R orthosteric, active state (7SQO) — 878
· NLRP3 NACHT — 176
https://huggingface.co/collections/Tc-43/technetium-ga-ii-generativeai-design-sets
cc @hugging-science
updated 12
datasets 2 days ago
Tc-43/nras-cypa-macrocyclic-glues-GA-II
Viewer • Updated • 180 • 183
Tc-43/novel_myosin_modulator_designs
Updated • 18
Tc-43/WRNHelicase_Inhibitor
Updated • 326
Tc-43/PDE5_Inhibitor_Designs_2H42
Viewer • Updated • 2.09k • 48
Tc-43/OX2R_Agonist_Designs_7SQO
Viewer • Updated • 878 • 40
Tc-43/Novel_NLRP3_Inhibitor_Designs
Updated • 302
Tc-43/KRAS_CyclophilinA_MolecularGlue
Updated • 185
Tc-43/HIF2_Inhibitor_synthetic
Updated • 237
Tc-43/GID4_7SLZ_20260620
Viewer • Updated • 1.57k • 45
Tc-43/CyclinA_RXL_PPI_BLOCKER
Updated • 454
Tc-43/CRBN_Binders
Updated • 191
Tc-43/ACE2-B0AT1
Updated • 15
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