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The ADMET properties of the selected compounds calculated by QikProp.

Figshare2024-08-30 更新2026-04-28 收录

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https://figshare.com/articles/dataset/The_ADMET_properties_of_the_selected_compounds_calculated_by_QikProp_/26881087 数据链接链接失效反馈

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资源简介：

The ADMET properties of the selected compounds calculated by QikProp.

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创建时间：

2024-08-30

分子建模

计算化学

This dataset contains additional material related to the article: "Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps including Hydrogen Bonds". The published article

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Computational and Synthetic Studies with Tetravinylethylenes

计算化学

合成化学

Computational and experimental studies offer fresh insights into the neglected tetravinylethylene class of compounds. Both the structures and the outcomes of exploratory reactions of the parent hydroc

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Supporting Datasets for Prediction of Charged Small Molecule Conformations in Solution using a Balanced ML/MM Potential

分子建模

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For each dataset, structures were generated by sampling every 1 ps from 20 ns molecular dynamics simulations in the aqueous phase using GAFF. For each structure, gas phase energies and Cartesian atomi

DataCite Commons2025-09-01 更新30

Fischer_ECR-40_2019_SupplementaryFiles.zip

材料科学

计算化学

This is a set of input and output files related to the study "Proton acidity and proton mobility in ECR‐40, a silicoaluminophosphate that violates Löwenstein’s rule" published in Chemistry - A Euro

DataCite Commons2020-08-26 更新60

Data set for a computational studies on the degradation of the endocrine disruptor acetochlor

计算化学

环境科学

The data set contains the results obtained from a computational study involving simulations of PES SCAN, QTAIM and IQA to analyse the mechanisms of degradation of the endocrine disruptor acetochlor. T

Mendeley Data2024-03-27 更新30

The ADMET properties of the selected compounds calculated by QikProp.

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