[mana]

hi all
is there any reference book or site or etc to find the drugs pharmacology by considering their chemical structure? for example we know most of amines are classified as oppoids or the four member lactame ring is in penicillin family.
thanks for your help

[AWK]

Search for theories of drug action.
receptor theory in Wikipedia may be a good start.

[mana]

Search for theories of drug action.
receptor theory in Wikipedia may be a good start.

thanks AWK, so it means I should find it myself and there is no distinguished book or site about it, am I right?

[AWK]

Wikipedia threads usually contain a plenty of links to references or texbooks.
This problem you can find in every university pharmacology texbook that can be found through google.

[lb2]

General or specific structural searches are usually conducted using a variety of tools and databases (pharmacopeia, Merck Index, literature and patent databases.) You can use these tools to draw/look up a structure and find everything about that specific compound. Or through some more work you can look into classes of compounds.

But the type of repository you seem to be looking for doesn't really exist as relationships between classes of structures and pharmacology effect are mostly non existent. For example, while some amines are opioids, and while the great majority of opioids contain an amine, the great great majority of amines are not opioids. Penicilins contain a beta-lactam, but not all beta-lactams show penicilinic activity. Plus, not all penicilins' mode of actions are the same so defining a pharmacology for all of them largely depends on what you mean by pharmacology (e.g., does the fact that they are all antibiotics constitute the "pharmacology" you mean? or is it the specific biological target that constitutes the "pharmacology", which is not the same for all penicillins?) As another example, some benzimidazole drugs are opioids, some are anthelmintic, some are fungicidal...

Maybe what you are looking for instead is a discussion of the "druggability" of a structure? In which case, look into important concepts of pharmacokinetics (DMPK) such as ADME, which will undoubtedly lead you to such ideas as "Lipinski's rule of 5" and more modern discussions.

[phth]

lb 2 is right.  Pharma is running combinatorial chemistry using reactions that can be done robotically with stable materials.  For example, suzuki coupling.  Their method to diverge probability achieved by increasing the amount of attempts.  In addition, synthesis is moving from the total synthesis direction to testing small molecules for new pharmacological actions.  For example, discodermolide was originally designed to cure cancer.  However, it ended up killing people in clinical trials.  Recently, a new application was discovered towards treating alzheimers. https://en.wikipedia.org/wiki/Discodermolide

[mana]

I have searched in internet and I have found many workshops for learning designing drug with computer (which I love it ) but I don't know where I should start, my field is organic chemistry and I don't know anything about biology, can anyone help me?

[rolnor]

No one can predict what biological properties a new molecule will have, if it is close in structure to a known group of biologicaly active molecules one can make a qualified guess at best. Thats why pharmaceutical companys screen many thousands compounds randomly to find a substance that has biolocical activity they are looking for.

[Arkcon]

This is one of the often repeated questions in basic chemistry that comes up very often, with no satisfying answer.  I'm going to try to help, but I think, mana:, that you've oversimplified the problem, to your own detriment.  And, rolnor:, I think you've overstated the challenge, probably because you know how challenging it is.

Computational chemistry, and bioinformatics, are fascinating, rapidly growing fields.  They hold their birth to widespread inexpensive minicomputers arising worldwide post-WWII (yeah, I mean a major university room-sized computer) and the blossoming happens more and more rapidly with each computer innovation.   More and more, we're directing the design and testing of pharmaceutical molecules, by conventional chemical means, based on an initial computed design.

There is no single text book or webpage summarizing these concepts.  That we don't have one of those, doesn't make the underlying concept impossible, nor does it make us some sort of jurassic idiots who can't see the future developments.

By way of crude analogy, there is no web page with a systematic design of advanced military fighter aircraft. 

"Duh, stupid, its impossible to design your own warplane, Arkcon:"

"Nuh-uh, governments constantly improve and innovate fighter aircraft.  And the first heavier than air aircraft were built by hobbyists, I just need the right textbook"

Urm.  No.  That's all simply not possible.  Bits of those statements are true, but you can't validate or invalidate the entire discussion by picking and choosing.

I saw both Iron Man movies, but I never wasted my money on palladium just to get my own arc reactor started.

[mana]

This is one of the often repeated questions in basic chemistry that comes up very often, with no satisfying answer.  I'm going to try to help, but I think, mana:, that you've oversimplified the problem, to your own detriment.

why do you think it is harmful?

[Enthalpy]

This Java applet tries to guess if a molecule has some pharmacological activity and what its unwanted effects might be:
http://www.organic-chemistry.org/prog/peo/
so some sort of guidelines must exist, at least in human wishes.