ivanovaml/neuronalTTR_targetsTranscriptionActivators_molecularFeatures

神经元TTR目标转录激活剂分子特征数据集是研究“ Transthyretin (TTR) 转录激活剂和人类多巴胺D1受体拮抗剂的计算方法比较分析”的一部分。该数据集包含了3041个独特的小分子样本，这些样本根据其TTR转录活性被分类为1093个激活剂和1948个非激活剂。数据集的每个样本都包含了SMILES表示、是否为TTR转录激活剂的标签、分子量、拓扑极性表面积、预测的辛醇-水分配系数、氢键供体计数、氢键受体计数和可旋转键计数等分子特性信息。

The neuronalTTR_targetsTranscriptionActivators_molecularFeatures dataset is a part of the study Comparative analysis of computational approaches for predicting Transthyretin (TTR) transcription activators and human dopamine D1 receptor antagonists. This dataset includes 3,041 unique small molecule samples classified into 1,093 activators and 1,948 non-activators based on their TTR transcription activity. Each sample in the dataset contains information such as SMILES representation, label indicating TTR transcription activator status, molecular weight, topological polar surface area, predicted octanol-water partition coefficient, hydrogen bond donor count, hydrogen bond acceptor count, and rotatable bond count.