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Lipinski's rule of five. Lipinski's rule of five, also known as Pfizer's rule of five or simply the rule of five ( RO5 ), is a rule of thumb to evaluate druglikeness or determine if a chemical compound with a certain pharmacological or biological activity has chemical properties and physical properties that would likely make it an orally active ...
Christopher A. Lipinski is a medicinal chemist who is working at Pfizer, Inc. [1] He is known for his "rule of five", an algorithm that predicts drug compounds that are likely to have oral activity. [1] By the number of citations, he is the most cited author of some pharmacology journals: Journal of Pharmacological and Toxicological Methods ...
A traditional method to evaluate druglikeness is to check compliance of Lipinski's Rule of Five, which covers the numbers of hydrophilic groups, molecular weight and hydrophobicity. Since the drug is transported in aqueous media like blood and intracellular fluid, it has to be sufficiently water-soluble in the absolute sense (i.e. must have a ...
There are no rigorous methods for determining the precise size of this space. The assumptions used for estimating the number of potential pharmacologically active molecules, however, use the Lipinski rules, in particular the molecular weight limit of 500. The estimate also restricts the chemical elements used to be Carbon, Hydrogen, Oxygen ...
The definitions of hydrogen bond donors and acceptors used to apply Lipinski's Rule of Five are easily coded in SMARTS. Donors are defined as nitrogen or oxygen atoms that have at least one directly bonded hydrogen atom: [N,n,O;!H0] or [#7,#8;!H0] (aromatic oxygen cannot have a bonded hydrogen)
Drug discovery. In the fields of medicine, biotechnology and pharmacology, drug discovery is the process by which new candidate medications are discovered. [1] Historically, drugs were discovered by identifying the active ingredient from traditional remedies or by serendipitous discovery, as with penicillin. More recently, chemical libraries of ...
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The partition coefficient, abbreviated P, is defined as a particular ratio of the concentrations of a solute between the two solvents (a biphase of liquid phases), specifically for un- ionized solutes, and the logarithm of the ratio is thus log P. [10] : 275ff When one of the solvents is water and the other is a non-polar solvent, then the log ...