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2022-05-04
相关数据集
Refinement of Computational Access to Molecular Physicochemical Properties: From Ro5 to bRo5
There is a need of computational tools to rank bRo5 drug candidates in the very early phases of drug discovery when chemical matter is unavailable. In this study, we selected three compounds: (a) a Ro
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Lipophilicity Dataset - logD7.4 of 1,130 Compounds
This repository archives a high-quality hand-curated lipophilicity dataset that includes the chemical structure (SMILES) of 1,130 organic compounds and their n-octanol/buffer solution distribution coe
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Bridging the Gap between Differential Mobility, Log S , and Log P Using Machine Learning and SHAP Analysis
Aqueous solubility, log S, and the water–octanol partition coefficient, log P, are physicochemical properties that are used to screen the viability of drug candidates and to estimate mass transport in
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n-Octanol/Water Partition Coefficient Database
An experimental database of n-octanol/Water partition coefficients of small molecules
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Physico-chemistry properties of rolipram (1), prototype 4 and its sulfonamide analogues 5 and 6a-k, calculated using the Program ACD/Percepta 14.0.
Physico-chemistry properties of rolipram (1), prototype 4 and its sulfonamide analogues 5 and 6a-k, calculated using the Program ACD/Percepta 14.0.
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