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Rules and Related Indices

Permeability and liver microsome screens are not high throughput. To save time, researchers have sought simple methods for eliminating compounds that will be poor lead candidates. A common method involves calculated indices. The first and most widely recognized index-based filter was reported by Lipinski in 1997.19 This filter is called Lipinski s rules or the Rule of 5 (Table 10.1). [Pg.261]

Lipinski s rules are designed to predict oral availability of compounds that passively diffuse across membranes. Lipinski s rules are based on observations of a database of approximately 2,500 drugs or compounds studied in clinical trials. In general, the compounds could be described structurally with limits on their molecular weight, number of hydrogen-bond donors [Pg.261]

FIGURE 10.11 Erythromycin, a drug that violates Lipinski s rules [Pg.262]

A recently reported tool for hit evaluation and prioritization is ligand lipophilicity efficiency (LLE).21 LLE is calculated as the difference between the negative logarithm of a hit s binding affinity, such as —log /C50 or —log KD, and the logarithm of a hit s partition coefficient, such as log P or clog P (Equation 10.2). [Pg.262]

TABLE 10.2 Lead-like and drug-like compounds20 [Pg.262]


See other pages where Rules and Related Indices is mentioned: [Pg.247]    [Pg.261]   


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