2018年11月30日 These results suggested that the ADMET-score would be a comprehensive index to evaluate chemical drug-likeness, and might be helpful for

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Drug likeness score

They therefore suggest the following filter for drug-likeness: Rotatable bonds < 12 Polar surface area < 140 Also, Veber et al. (2002) therefore raise the issue of molecular weight being a proper descriptor for absorption measurement as molecular weight might just be positively correlated with more precise properties like the rotatable bonds count, polar surface area and hydrogen bonds count 2009-06-10 · A method to estimate ease of synthesis (synthetic accessibility) of drug-like molecules is needed in many areas of the drug discovery process. The development and validation of such a method that is able to characterize molecule synthetic accessibility as a score between 1 (easy to make) and 10 (very difficult to make) is described in this article. 2021-04-10 · Applications of the concept of drug-likeness, which involve consideration of how properties of chemicals such as lipophilicity compare with those of approved drugs, have become widely accepted as 2020-01-01 · , a bioavailability score , an oral PhysChem score , Quantitative Estimate of Drug-likeness (QED) , Relative Drug Likelihood (RDL) , and Gaussian scoring function (GAU) . Each approach integrates the physicochemical descriptors of interest into a 1D drug-likeness score, which adequately reflects the whole spectrum of compound quality. Furthermore, we learned that there was no obvious linear correlation between the ADMET-score and QED (quantitative estimate of drug-likeness). These results suggested that the ADMET-score would be a comprehensive index to evaluate chemical drug-likeness, and might be helpful for users to select appropriate drug candidates for further development.

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1. The docking scores of all the ligands are listed in table 1.
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