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Prediction of surface atoms in molecule from its graph

If we are given a molecular graph i.e. al the atoms involved and their connectivity, how can we make reasonable prediction if the atom would lie in the surface or in the inner part. On way might be ...
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28 views

Effect of substituting oxygen with sulfur in durg molecules

What sort of changes in the properties of organic or drug molecule can be anticipated if you substitute some or all of the oxygen atoms with sulphur atoms, and vice versa. My interest in this ...
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How would one go about Synthesising AM404 in the lab?

AM404 or N-(4-hydroxyphenyl)arachidonoylethanolamide is one of the active metabolites of paracetamol (acetaminophen) and is biosynthesized by means of the enzyme, fatty acid amide hydrolase, ...
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What does ingredients being “biologically active” mean?

From Wikipedia Cosmeceuticals refers to the combination of cosmetics and pharmaceuticals. Cosmeceuticals are cosmetic products with biologically active ingredients purporting to have medical ...
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331 views

Chemicals and killing bacteria question

Are there ways to compute what chemicals kill a give bacteria but not another given bacteria ? Does that help much to make medication ?
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Why does the sulfone ring in tazobactam open when the lactam is hydrolyzed?

One of the drugs I work with is a beta-lactam (4-membered ring with an amide bond) fused to a sulfone ring, tazobactam. It's relatively stable in water; the lactam is not significantly hydrolyzed ...
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What are known examples of drugs that racemize/stereoconvert in vivo, and how are they converted?

It is known that although only the (S)-enantiomer of the infamous sedative thalidomide possesses teratogenic properties, it is not very useful to administer the pure (R)-enantiomer since it is ...