Ames Mutagenicity Dataset for Multi-Task Learning

The dataset contains 5536 molecular compounds represented by their SMILES code and 1360 molecular descriptors calculated with Mordred. In addition to this data, it contains the respective labels for each compound (1: mutagenic / 0: non-mutagenic) for each of the five strains (TA98, TA100, TA102, TA1535, TA1537) and a general label (Overall) that corresponds to the ground-truth consensus label used for evaluating the final Ames mutagenicity prediction. There is a third label on the dataset: -1 (undefined). Those compounds that have an undefined label in one or more strains, but have either positive or negative labels in the remaining strains can be considered in the multi-task modeling process. The compounds listed were originally compiled by the Istituto Superiore di Sanita’ (https://www.iss.it/isstox) and result from an exhaustive pre-processing stage, consisting of different filtering, sanitization, and canonicalization steps. The dataset aims to be a source for QSAR modeling of Ames mutagenicity. It provides information on the mutagenic potential for a variety of S. Typhimurium strains and the Overall label. The .csv file contains the necessary information to be used for predictive modeling tasks. The columns "TA98", "TA100", "TA102", "TA1535", "TA1537" correspond to the labels calculated for each strain, while the column "Overall" corresponds to the consensus label used to evaluate the final prediction of mutagenicity. The "Partition" column shows three values: "Train", "Internal" and "External", which allows identifying the data partition to which each compound was assigned during our experimentation process. All remaining columns correspond to molecular descriptors calculated using Mordred.

本数据集包含5536个以SMILES编码（Simplified Molecular Input Line Entry System）表示的分子化合物，以及使用Mordred计算得到的1360个分子描述符。除上述数据外，数据集还为5种菌株（TA98、TA100、TA102、TA1535、TA1537）分别提供了各化合物的对应标签（1代表具有致突变性，0代表不具有致突变性），以及用于评估最终Ames致突变性预测结果的真实共识标签——整体标签（Overall）。本数据集还存在第三种标签：-1（未定义）。对于在一种或多种菌株中标签未定义，但在其余菌株中具有阳性或阴性标签的化合物，可将其用于多任务建模流程。本次收录的化合物最初由意大利高等卫生研究院（Istituto Superiore di Sanità，https://www.iss.it/isstox）整理得到，且经过了涵盖多轮过滤、数据清洗与分子标准化的全面预处理阶段。本数据集旨在作为Ames致突变性定量构效关系（Quantitative Structure-Activity Relationship，QSAR）建模的研究数据源，可提供多种鼠伤寒沙门氏菌（S. Typhimurium）菌株的致突变性潜力信息，以及整体标签（Overall）。该CSV格式文件包含了用于预测建模任务所需的全部信息，其中列"TA98"、"TA100"、"TA102"、"TA1535"、"TA1537"分别对应各菌株的计算标签，列"Overall"则对应用于评估最终致突变性预测结果的共识标签。"Partition"列包含三个取值："Train（训练集）"、"Internal（内部验证集）"与"External（外部验证集）"，用于标识各化合物在本研究实验流程中被分配的数据子集类型。其余所有列均为使用Mordred计算得到的分子描述符。

搜集汇总

背景与挑战

背景概述

该数据集包含5536个分子化合物及其1360个分子描述符，用于多任务学习，特别是Ames致突变性预测。数据集提供了五种菌株的致突变性标签和总体共识标签，适用于QSAR建模和深度学习研究。