ivanovaml/TDP1_targetsInhibitors_CID_SID_IUPACs_functionalGroups

TDP1_targetsInhibitors_CID_SID_IUPACs_functionalGroups数据集是一个研究项目的一部分，该研究项目是利用IUPAC名称和机器学习辅助药物发现和开发，以人类酪氨酰-DNA磷酸二酯酶1（TDP1）抑制剂为例。该数据集包含101,876个小生物分子样本，分为61,471个TDP1抑制剂和40,405个非抑制剂。数据集包括3个主要列：CID（TDP1抑制剂的PubChem化合物标识符）、SID（TDP1抑制剂的PubChem物质标识符）、抑制剂标签（分子是否为TDP1抑制剂）。另外，还包括IUPAC名称和5至5966列的功能团/片段信息。

The TDP1_targetsInhibitors_CID_SID_IUPACs_functionalGroups dataset is part of a study that leverages IUPAC names and machine learning to assist in drug discovery and development, demonstrated in the case of human Tyrosyl-DNA Phosphodiesterase 1 (TDP1) inhibitors. It contains 101,876 small biomolecule samples, divided into 61,471 inhibitors and 40,405 non-inhibitors. The dataset includes three main columns: CID (PubChem Compound Identifiers of the TDP1 inhibitors), SID (PubChem Substance Identifiers of the TDP1 inhibitors), and an inhibitor label (whether the molecule is a TDP1 inhibitor). Additionally, it includes IUPAC names and information on functional groups/fragments in columns 5 to 5966.