/home/corante/public_html/pipeline/ en-us derekb.lowe@gmail.com 2013-02-28T13:38:21-05:00 hourly 1 2000-01-01T12:00+00:00 http://pipeline.corante.com/archives/2013/02/28/ibms_watson_does_drug_discovery.php I saw this story this morning, about IBM looking for more markets for its Watson information-sifting system (the one that performed so publicly on "Jeopardy". And this caught my eye for sure: John Baldoni, senior vice president for technology and... 76246@/home/corante/public_html/pipeline/ In Silico 2013-02-28T13:38:21-05:00 http://pipeline.corante.com/archives/2013/02/08/all_those_druglikeness_papers_a_bit_too_neat_to_be_true.php There's a fascinating paper out on the concept of "drug-likeness" that I think every medicinal chemist should have a look at. It would be hard to count the number of publications on this topic over the last ten years or... 76198@/home/corante/public_html/pipeline/ In Silico 2013-02-08T09:46:02-05:00 http://pipeline.corante.com/archives/2013/01/30/farewell_to_bioinformatics.php Here are some angry views that I don't necessarily endorse, but I can't say that they're completely wrong, either. A programmer bids an angry farewell to the bioinformatics world: Bioinformatics is an attempt to make molecular biology relevant to reality.... 76174@/home/corante/public_html/pipeline/ Biological News 2013-01-30T09:35:34-05:00 http://pipeline.corante.com/archives/2013/01/28/the_hydrophobic_effect_i_dont_understand_it_either.php We medicinal chemists talk a good game when it comes to the the hydrophobic effect. It's the way that non-water-soluble molecules (or parts of molecules) like to associate with each other, right? Sure thing. And it works because of. .... 76167@/home/corante/public_html/pipeline/ In Silico 2013-01-28T10:58:26-05:00 http://pipeline.corante.com/archives/2013/01/17/halogen_bonds.php Here's a recent paper in J. Med. Chem. on halogen bonding in medicinal chemistry. I find the topic interesting, because it's an effect that certainly appears to be real, but is rarely (if ever) exploited in any kind of systematic... 76145@/home/corante/public_html/pipeline/ Chemical News 2013-01-17T11:59:01-05:00 http://pipeline.corante.com/archives/2013/01/14/virtual_screening_the_good_parts_and_the_bad_ones.php Virtual screening is what many people outside the field are thinking of when they talk about the use of computational models in drug discovery. There are many other places where modeling can pitch in, but one of the dreams has... 76133@/home/corante/public_html/pipeline/ In Silico 2013-01-14T08:34:58-05:00 http://pipeline.corante.com/archives/2013/01/10/automated_ligand_design.php There's a paper out in Nature with the provocative title of "Automated Design of Ligands to Polypharmcological Profiles". Admittedly, to someone outside my own field of medicinal chemistry, that probably sounds about as dry as the Atacama desert, but it... 76128@/home/corante/public_html/pipeline/ In Silico 2013-01-10T09:37:46-05:00 http://pipeline.corante.com/archives/2012/12/11/did_kaggle_predict_drug_candidate_activities_or_not.php I notied this piece on Slate (originally published in New Scientist) about Kaggle, a company that's working on data-prediction algorithms. Actually, it might be more accurate to say that they're asking other people to work on data-prediction algorithems, since they... 76061@/home/corante/public_html/pipeline/ In Silico 2012-12-11T08:01:13-05:00 http://pipeline.corante.com/archives/2012/11/26/chemistry_software_questions_here.php As mentioned the other day, this will be a post for people to ask questions directly to Philip Skinner (SDBioBrit) of Perkin-Elmer/Cambridgesoft. He's doing technical support for ChemDraw, ChemDraw4Excel, E-Notebook, Inventory, Registration, Spotfire, Chem3D, etc., and will be monitoring the... 76023@/home/corante/public_html/pipeline/ In Silico 2012-11-26T09:24:13-05:00 http://pipeline.corante.com/archives/2012/08/22/watch_that_little_letter_c.php Hang around a bunch of medicinal chemists (no, really, it's more fun than you'd think) and you're bound to hear discussion of cLogP. For the chemists in the crowd, I should warn you that I'm about to say nasty things... 75825@/home/corante/public_html/pipeline/ In Silico 2012-08-22T06:57:22-05:00 http://pipeline.corante.com/archives/2012/06/12/predicting_toxicology.php One of the major worries during a clinical trial is toxicity, naturally. There are thousands of reasons a compound might cause problem, and you can be sure that we don't have a good handle on most of them. We screen... 75696@/home/corante/public_html/pipeline/ Toxicology 2012-06-12T06:24:51-05:00 http://pipeline.corante.com/archives/2012/04/04/the_artificial_intelligence_economy.php Now here's something that might be about to remake the economy, or (on the other robotic hand) it might not be ready to just yet. And it might be able to help us out in drug R&D, or it might... 75557@/home/corante/public_html/pipeline/ Drug Development 2012-04-04T07:15:09-05:00 http://pipeline.corante.com/archives/2012/02/21/rational_drug_design_hmm.php Here's a huge review that goes over most everything you may have wanted to know about what's called "rational drug design". The authors are especially addressing selectivity, but that's a broad enough topic to cover all the important features. (If... 75468@/home/corante/public_html/pipeline/ In Silico 2012-02-21T11:20:13-05:00 http://pipeline.corante.com/archives/2012/01/26/putting_a_number_on_chemical_beauty.php There's a new paper out in Nature Chemistry called "Quantifying the Chemical Beauty of Drugs". The authors are proposing a new "desirability score" for chemical structures in drug discovery, one that's an amalgam of physical and structural scores. To their... 75405@/home/corante/public_html/pipeline/ Life in the Drug Labs 2012-01-26T07:31:12-05:00 http://pipeline.corante.com/archives/2012/01/09/a_look_into_the_future.php For a look into a possible drug-discovery future (from the computational optimist viewpoint), you might want to check out a brief bit of science fiction, "Alpha Shock", in the Journal of Computer-Aided Molecular Design. Some excerpts to give you the... 75369@/home/corante/public_html/pipeline/ In Silico 2012-01-09T08:40:55-05:00