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Interpretation and classes of the molecular descriptors within the selected model.

NIAID Data Ecosystem2026-05-02 收录

数据链接：

https://figshare.com/articles/dataset/Interpretation_and_classes_of_the_molecular_descriptors_within_the_selected_model_/26109193 数据链接链接失效反馈

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Interpretation and classes of the molecular descriptors within the selected model.

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创建时间：

2024-06-26

化学物毒性预测

定量构效关系建模

8. Supplementary Materials-I-Table S1-S27.xlsx: This Excel file is the Supplementary Materials I of our article "Chemometric QSAR Modeling of Acute Oral Toxicity of Polycyclic Aromatic Hydrocarbons (

NIAID Data Ecosystem40

Statistical results of CoMSIA models with different combinations of molecular fields.

定量构效关系建模

药物分子设计

Statistical results of CoMSIA models with different combinations of molecular fields.

Figshare2025-06-17 更新30

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1770046

药物靶点预测

定量构效关系建模

This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL1770046 (TID: 104138), and it has 65 rows a

OpenML2016-07-15 更新20

Predicting Toxicity of Ionic Liquids in Acetylcholinesterase Enzyme by the Quantitative Structure–Activity Relationship Method Using Topological Indexes

离子液体毒性预测

定量构效关系建模

A new topological index (TI) was proposed based on atom characters (e.g., atom radius, atom electronegativity, etc.) and atom positions in the hydrogen-suppressed molecule structure in our previous wo

Figshare2016-02-20 更新30

Gramatica, P.; Pilutti, P.; Papa, E. Predicting the NO3 radical tropospheric degradability of organic pollutants by theoretical molecular descriptors. Atmos. Environ. 2003, 37, 3115–3124.

大气污染物降解预测

定量构效关系建模

The rate constant for the nighttime degradation of 114 heterogeneous organic compounds, through reaction with nitrate radicals in the troposphere, is predicted here by quantitative structure–activity

QSAR DataBank2017-05-24 更新20

Interpretation and classes of the molecular descriptors within the selected model.

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