molecular
KRAS_CyclophilinA_MolecularGlue
KRAS–Cyclophilin A Molecular Glues — Ligand–Receptor Complexes
Why this target matters. RAS is mutated in roughly a quarter of all human cancers, and the cyclophilin A tri-complex mechanism reaches KRAS in its active, GTP-bound state — the form conventional inhibitors cannot engage.
40 small molecules generated de novo by the Technetium TC-43.ai engine (GA-II), conditioned on the KRAS · Cyclophilin A ternary interface, so that one molecule bridges both proteins.
Each molecule… See the full description on the dataset page: https://huggingface.co/datasets/Tc-43/KRAS_CyclophilinA_MolecularGlue.Open_Molecular_Crystals_2025_OMC25_train
Cite this dataset Gharakhanyan, V., Barroso-Luque, L., Yang, Y., Shuaibi, M., Michel, K., Levine, D. S., Dzamba, M., Fu, X., Gao, M., Liu, X., Ni, H., Noori, K., Wood, B. M., Uyttendaele, M., Boromand, A., Zitnick, C. L., Marom, N., Ulissi, Z. W., and Sriram, A. Open Molecular Crystals 2025 OMC25 train. ColabFit, 2025. https://doi.org/None
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/Open_Molecular_Crystals_2025_OMC25_train.some-molecular-optimization-experiment
OpenAI4S Molecular Optimization scenarios-v3 交付包
本目录是五个 admet_molecular_optimization 场景的重构交付版本。目录布局对齐 OpenAI4S-Eval scenarios-v3：公共 workflow 与评测规范位于顶层，Agent queries、ground-truth repositories 和两组 OpenAI4S worker codebases 分开保存。
所有内容均为真实文件，不使用符号链接。../final/ 是只读迁移来源，不属于本交付包。
场景映射
ID
Scenario
Query
GT
Doubao
GPT
scenario-1
Scaffold and Warhead Preserving Optimization
queries/scenario-1.md
GT-Codebase/scenario-1/
OpenAI4S-Doubao-Codebase/scenario-1/… See the full description on the dataset page: https://huggingface.co/datasets/Riiiiiiin/some-molecular-optimization-experiment.moleculariq-v0.0MolecularThe dataset for "Relaxing Continuous Constraints of Equivariant Graph Neural Networks for Broad Physical Dynamics Learning" KDD 2024
SMARCA2_VHL_MolecularGlue_Designs_6HAY
SMARCA2–VHL Molecular Glue Designs (PDB 6HAY)
884 small molecules generated de novo by the Technetium TC-43.ai engine (GA-II), conditioned on the SMARCA2 bromodomain–VHL interface of the ternary complex 6HAY (2.24 Å), so that one molecule spans both partners.
Each molecule was constructed against this pocket rather than selected from a compound library — docking (AutoDock Vina) came afterwards, to place and score the generated molecules in the site. Each is supplied as a… See the full description on the dataset page: https://huggingface.co/datasets/Tc-43/SMARCA2_VHL_MolecularGlue_Designs_6HAY.