Molecular Dispenser: Conformation-Dependent Design Approach

NIAID Data Ecosystem2026-03-06 收录

分子设计

构象依赖设计

数据链接：

https://figshare.com/articles/dataset/Molecular_Dispenser_Conformation-Dependent_Design_Approach/3731982 数据链接链接失效反馈

官方服务：

资源简介：

Molecular Dispenser: Conformation-Dependent Design Approach

创建时间：

2016-08-20

Lipinski Dataset with only Top 10 Intervals for Length of Molecules Included (max_len_molec=48, vocab=30)

分子设计

化学信息学

Lipinski filtered, rdkit no charge/no radical, semantically filtered (no - or + in SELFIES), top n intervals molecules data. The intervals represent bins for SELFIES molecules length. Using only the t

DataCite Commons2021-07-30 更新140

Data-driven discovery of organic electronic materials enabled by hybrid top-down/bottom-up design

有机电子材料

分子设计

The high-throughput molecular exploration and screening of organic electronic materials often starts with either a 'top-down' mining of existing repositories, or the 'bottom-up' assembly of fragments

DataCite Commons2026-03-12 更新110

Development of novel small molecules to target cellular pathways

药物发现

分子设计

Small molecules represent powerful tools to dissect physiological and pathological states of signaling pathways, yet require characterization through X-ray crystallography. This...

B2FIND70

L+M-24

分子设计

自然语言处理

该数据集（L+M-24）旨在强调自然语言在分子设计中的三大关键优势：组合性、功能性和抽象性。它由来自不同来源的分子描述对组成，其中包括从PubChem和专利文献中提取的属性。评估集被分为两个任务，同时发布了使用训练数据的特殊验证分割。数据规模方面，训练集包含160,492对数据，评估集包含21,839对数据。任务类型包括分子配字和分子生成。

arXiv140

Crystal Structure of a Ten-Amino Acid Protein

蛋白质晶体学

分子设计

What is the smallest protein? This is actually not such a simple question to answer, because there is no established consensus among scientists as to the definition of a protein. We describe here a de

NIAID Data Ecosystem70

Molecular Dispenser: Conformation-Dependent Design Approach

资源简介：

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