The toxicity data of compounds

<b>toxric_30_datasets.zip</b>: The expanded predictive toxicology dataset is sourced from TOXRIC, a comprehensive and standardized toxicology database. The toxric_30_datasets contains 30 assay datasets with ~150,000 measurements related to five categories. These categories span a range of toxicity assessment, including genetic toxicity, organic toxicity, clinical toxicity, developmental and reproductive toxicity, and reactive toxicity. <b>multiple_endpoint_acute_toxicity_dataset.zip</b> &amp; <b>all_descriptors.txt</b>: This 59-endpoint acute toxicity dataset is sourced from TOXRIC. It includes 59 various toxicity endpoints with 80,081 unique compounds represented using SMILES strings, and 122,594 usable toxicity measurements described by continuous values with a unified toxicity chemical unit: -log(mol/kg). The larger the measurement value, the stronger the toxicity intensity of the corresponding compound towards a certain endpoint. The 59 acute toxicity endpoints involve 15 different species including mouse, rat, rabbit, guinea pig, dog, cat, bird wild, quail, duck, chicken, frog, mammal, man, women, and human, 8 different administration routes including intraperitoneal, intravenous, oral, skin, subcutaneous, intramuscular, parenteral, and unreported, and 3 different measurement indicators including LD50 (lethal dose 50%), LDLo (lethal dose low), and TDLo (toxic dose low). In this dataset, each compound only has toxicity measurement values concerning a small number of toxicity endpoints, so this dataset is very sparse with nearly 97.4% of compound-to-endpoint measurements missing. Meanwhile, this dataset is also extremely data-unbalanced with some endpoints having tens of thousands of toxicity measurements available, e.g., mouse-intraperitoneal-LD50 has 36,295 measurements, mouse-oral-LD50 has 23,373 measurements, and rat-oral-LD50 has 10,190 measurements, etc, while some endpoints contain only around 100 measurements like mouse-intravenous-LDLo, rat-intravenous-LDLo, frog-subcutaneous-LD50, and human-oral-TDLo, etc. The sparsity and unbalance of this dataset present acute toxicity evaluation as a challenging issue. Among the 59 endpoints, 21 endpoints with less than 200 measurements were considered small-sized endpoints, and 11 endpoints with more than 1000 measurements were treated as large-sized endpoints. Three endpoints targeting humans, human-oral-TDLo, women-oral-TDLo, and man-oral-TDLo, are typical small-sized endpoints, with only 140, 156, and 163 available toxicity measurements, respectively (The acute toxicity intensity measurement values of the 80,081 compounds concerning 59 acute toxic endpoints, as well as the 5-fold random splits, were provided in the <b>multiple_endpoint_acute_toxicity_dataset.zip</b>. The molecular fingerprints or feature descripors of the 80,081 compounds, such as Avalon, Morgan, and AtomPair, were given in the <b>all_descriptors.txt</b>).<b>115-endpoint_acute_toxiciy_dataset</b><b>.zip</b>: We collected more acute toxicity data of compounds from PubChem database through web crawling. We unified all the toxicity measurement units into -log(mol/kg) and retained the endpoints with no less than 30 available samples per endpoint. Thus, a brand-new acute toxicity dataset containing 115 endpoints was established. Compared with the previous 59-endpoint acute toxicity dataset from TOXRIC, the number of acute toxicity endpoints in this new dataset has doubled, adding more possible species (like goat, monkey, hamster, etc), administration routes (like intracerebral, intratracheal), and measurement indicators (like LD10, LD20). It should be emphasized that the sample imbalance among endpoints and the data missing rate of this dataset are more severe. Its sparsity rate reaches 98.7%, and it contains 68 small-sample acute toxicity endpoints (i.e., endpoints with less than 200 toxicity measurement data), among which the endpoint with the fewest samples has only 30 available measurement data. Therefore, this dataset is more challenging for all current acute toxicity prediction models.<b>toxric_30_datasets.zip</b>: 本数据集为扩展版预测毒理学数据集，源自综合标准化毒理学数据库TOXRIC。toxric_30_datasets包含30个检测数据集，涵盖约150,000条与五大类毒性相关的测量数据。该五大类毒性评估覆盖遗传毒性、有机毒性、临床毒性、发育与生殖毒性以及反应毒性。<b>multiple_endpoint_acute_toxicity_dataset.zip</b> & <b>all_descriptors.txt</b>: 该59终点急性毒性数据集同样源自TOXRIC。其包含59种不同的毒性终点，涵盖80,081种以简化分子线性输入规范（SMILES, Simplified Molecular-Input Line-Entry System）字符串表示的独特化合物，以及122,594条可用的毒性测量数据，这些数据以统一的毒性化学单位-log(mol/kg)表示。测量值越大，对应化合物针对某一毒性终点的毒性强度越高。该59项急性毒性终点涉及15种不同物种，包括小鼠、大鼠、兔、豚鼠、犬、猫、野生鸟类、鹌鹑、鸭、鸡、蛙、哺乳动物、男性、女性以及人类；8种不同给药途径，包括腹腔内、静脉内、经口、皮肤、皮下、肌内、肠外以及未报告；以及3种不同测量指标，即半数致死量（LD50, Lethal Dose 50%）、最低致死剂量（LDLo, Lethal Dose Low）以及最低中毒剂量（TDLo, Toxic Dose Low）。本数据集中，每种化合物仅针对少量毒性终点拥有毒性测量值，因此该数据集存在严重稀疏性，近97.4%的化合物-终点测量组合缺失。同时，该数据集还存在显著的数据不平衡问题：部分终点拥有数万条毒性测量数据，例如小鼠-腹腔内-LD50有36,295条测量数据、小鼠-经口-LD50有23,373条测量数据、大鼠-经口-LD50有10,190条测量数据等；而部分终点仅拥有约100条测量数据，例如小鼠-静脉内-LDLo、大鼠-静脉内-LDLo、蛙-皮下-LD50以及人类-经口-TDLo等。数据集的稀疏性与不平衡性使得急性毒性评估成为一项极具挑战性的任务。在59个终点中，21个测量数据少于200条的终点被划分为小样本终点，11个测量数据超过1000条的终点被划分为大样本终点。其中针对人类的3个终点——人类-经口-TDLo、女性-经口-TDLo以及男性-经口-TDLo是典型的小样本终点，各自仅拥有140、156和163条可用的毒性测量数据。（80,081种化合物针对59个急性毒性终点的急性毒性强度测量值，以及5折随机划分方案，均包含在<b>multiple_endpoint_acute_toxicity_dataset.zip</b>中；80,081种化合物的分子指纹或特征描述符，例如Avalon指纹、Morgan指纹以及AtomPair指纹，均收录于<b>all_descriptors.txt</b>中。）<b>115-endpoint_acute_toxiciy_dataset</b><b>.zip</b>: 研究团队通过网络爬虫从PubChem数据库中收集了更多的化合物急性毒性数据。研究人员将所有毒性测量单位统一为-log(mol/kg)，并保留了每个终点至少拥有30条可用样本的终点，最终构建了一个包含115个终点的全新急性毒性数据集。相较于此前源自TOXRIC的59终点急性毒性数据集，该新数据集的急性毒性终点数量翻倍，新增了更多物种（如山羊、猴、仓鼠等）、给药途径（如脑内、气管内）以及测量指标（如LD10、LD20）。需要强调的是，该数据集的终点间样本不平衡程度与数据缺失率更为严重。其稀疏率达到98.7%，共包含68个小样本急性毒性终点（即毒性测量数据少于200条的终点），其中样本量最少的终点仅拥有30条可用测量数据。因此，该数据集对当前所有的急性毒性预测模型而言都更具挑战性。