Why should a basic scientist worry whether their compound meets the Lipinski rules?
Actually, you don’t need to slavishly follow the Lipinski formula. As noted above, many excellent clinically used drugs (e.g. atorvastatin (a.k.a. Lipitor) fails Lipinski rules). Indeed some of the rules such as MW<500 and H-Bond donor and acceptor are primarily important for absorption of the drug into the body and are less relevant for biochemical or cell-based studies.However, drugs with extreme molecular properties such as very high molecular weight or high logP values (e. greater than 5) frequently have non-specific effects on biochemical or cell-based measurements. Such compounds may aggregate or cause non-specific toxicity to cells or denaturation of proteins. While we have tried to avoid such compounds in our collections there are significant numbers of "non-Lipinski" compounds. Furthermore, as you pursue structure-activity studies, you may find that such compounds have activity. As long as you are mindful of potential complications, they may turn out to be very useful reagents
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- Why should a basic scientist worry whether their compound meets the Lipinski rules?
