/home/corante/public_html/pipeline/ en-us derek-lowe@sbcglobal.net 2009-11-17T12:14:57-05:00 hourly 1 2000-01-01T12:00+00:00 http://pipeline.corante.com/archives/2009/11/17/side_effects_predicted.php There's a new paper out in Nature that presents an intriguing way to look for off-target effects of drug candidates. The authors (a large multi-center team) looked at a large number of known drugs (or well-characterized clinical candidates) and their... 74146@/home/corante/public_html/pipeline/ In Silico 2009-11-17T12:14:57-05:00 http://pipeline.corante.com/archives/2009/11/17/warren_delano.php I've been remiss in not mentioning this, but I just found out recently that Warren DeLano (the man behind the excellent open-source PyMOL program) passed away suddenly earlier this month. He was 37 - another unfortunate loss of a scientist... 74144@/home/corante/public_html/pipeline/ Current Events 2009-11-17T08:35:49-05:00 http://pipeline.corante.com/archives/2009/07/16/the_further_in_you_go_the_bigger_it_gets.php I had a printout of the structure of maitotoxin on my desk the other day, mostly as a joke to alarm anyone who came into my office. "Yep, here's the best hit from the latest screen. . .I hear that... 73980@/home/corante/public_html/pipeline/ Chemical News 2009-07-16T07:33:49-05:00 http://pipeline.corante.com/archives/2009/07/15/why_does_screening_work_at_all_free_business_proposal_included.php I've been meaning to get around to a very interesting paper from the Shoichet group that came out a month or so ago in Nature Chemical Biology. Today's the day! It examines the content of screening libraries and compares them... 73978@/home/corante/public_html/pipeline/ In Silico 2009-07-15T08:26:52-05:00 http://pipeline.corante.com/archives/2009/07/07/whats_so_special_about_ribose.php While we're on the topic of hydrogen bonds and computations, there's a paper coming out in JACS that attempts to answer an old question. Why, exactly, does every living thing on earth use so much ribose? It's the absolute, unchanging... 73971@/home/corante/public_html/pipeline/ Biological News 2009-07-07T10:42:27-05:00 http://pipeline.corante.com/archives/2009/07/07/another_thing_we_dont_know.php Hydrogen bonds are important. There, that should be an sweepingly obvious enough statement to get things started. But they really are - hydrogen bonding accounts for the weird properties of water, for one thing, and it's those weird properties that... 73969@/home/corante/public_html/pipeline/ In Silico 2009-07-07T06:22:29-05:00 http://pipeline.corante.com/archives/2009/07/02/jargon_will_save_us_all.php Moore's Law: number of semiconductors on a chip doubling every 18 months or so, etc. Everyone's heard of it. But can we agree that anyone who uses it as a metaphor or perscription for drug research doesn't know what they're... 73962@/home/corante/public_html/pipeline/ Drug Industry History 2009-07-02T06:21:01-05:00 http://pipeline.corante.com/archives/2009/04/01/mexican_lemons_to_the_rescue.php Thanks to a comment on this post, I’ve had a chance to read this interesting article from Stephen Johnson of Bristol-Myers Squibb, entitled “The Trouble with QSAR (Or How I Learned to Stop Worrying And Embrace Fallacy)”. (As a side... 73815@/home/corante/public_html/pipeline/ In Silico 2009-04-01T07:28:39-05:00 http://pipeline.corante.com/archives/2009/03/26/the_motions_of_a_protein.php So, people like me spend their time trying to make small molecules that will bind to some target protein. So what happens, anyway, when a small molecule binds to a target protein? Right, right, it interacts with some site on... 73807@/home/corante/public_html/pipeline/ In Silico 2009-03-26T07:27:11-05:00 http://pipeline.corante.com/archives/2009/02/24/structureactivity_lather_rinse_and_repeat.php Medicinal chemists spend a lot of their time exploring and trying to make sense of structure-activity relationships (SARs). We vary our molecules in all kinds of ways, have the biologists run them through the assays, and then sit down to... 73754@/home/corante/public_html/pipeline/ Life in the Drug Labs 2009-02-24T08:45:27-05:00 http://pipeline.corante.com/archives/2008/12/10/floppiness_is_not_your_friend_who_knew.php There’s a trick that every medicinal chemist learns very early, and continues to apply every time its feasible: take two parts of your compound, and tie them together into a ring. The reason that works so well may not be... 73644@/home/corante/public_html/pipeline/ In Silico 2008-12-10T10:11:21-05:00 http://pipeline.corante.com/archives/2008/09/25/protein_folding_complexity_to_make_more_complexity.php Want a hard problem? Something to really keep you challenged? Try protein folding. That'll eat up all those spare computational cycles you have lounging around and come back to ask for more. And it'll do the same for your brain... 73551@/home/corante/public_html/pipeline/ In Silico 2008-09-25T07:18:38-05:00 http://pipeline.corante.com/archives/2008/09/04/xray_structures_handle_with_care.php X-ray crystallography is wonderful stuff – I think you’ll get chemists to generally agree on that. There’s no other technique that can provide such certainty about the structure of a compound – and for medicinal chemists, it has the invaluable... 73528@/home/corante/public_html/pipeline/ Analytical Chemistry 2008-09-04T07:41:13-05:00 http://pipeline.corante.com/archives/2008/05/23/up_close_and_personal.php Something that’s come up in the last few posts around here is the way that we chemists think about the insides of enzymes. It’s a tricky subject, because when you picture things on that scale, the intuition you have for... 73330@/home/corante/public_html/pipeline/ In Silico 2008-05-23T07:18:23-05:00 http://pipeline.corante.com/archives/2008/05/01/o_pioneers.php Drug Discovery Today has the first part of an article on the history of the molecular modeling field, this one covering about 1960 to 1990. It’s a for-the-record document, since as time goes on it’ll be increasingly hard to unscramble... 73268@/home/corante/public_html/pipeline/ In Silico 2008-05-01T07:26:00-05:00