TELG

I read following reviews… http://www.sciencedirect.com/science/article/pii/S0960894X14013845 Many pharmaceutical industry is facing low productivity of NME. It is need to focus on right target for drug discovery to improve the productivity. I think this review is nicely ordered in recent drug discovery process. There are some example about target engagement. Pfizer, many of drug discovery project droppedContinue reading “TELG”

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Calculate PK param. using TIBCO Spotfire?

Somedays ago,my colleague asked me how to calculate PK parameters in TIBCO Spotfire ? Hmm. That’s sounds difficult, because Spotfire is not tool for analyse DMPK data. But, there are some packages in CRAN for DMPK. So I thought that using TERR, some PK params could calculate. Let’s do it. ;-) At first I installedContinue reading “Calculate PK param. using TIBCO Spotfire?”

para-chlorophenyl is favor than others ?

Cl-Phenyl group is often used in medicinal chemistry. There are three attachment point, ortho, meta, para. Which position do you like ? This article analysed about the effect of paraCl-Pheny from lots of view points. The author is developer of ‘MATSY’. I think “MATSY” is cool ;-). In AstraZeneca, medicinal chemist prefer para-Cl than metha,Continue reading “para-chlorophenyl is favor than others ?”

Compound Library in Europe

I read a perspective in DDT today. The title was “The Joint European Compound Library: boosting precompetitive research”. Link is following url. http://www.sciencedirect.com/science/article/pii/S1359644614003419 The Joint European Compound Library (JECL) is a key component of the IMI European Lead Factory (ELF) and brings together over 321 000 high-quality, drug-like and lead-like compounds from the in-house collectionsContinue reading “Compound Library in Europe”

select diverse molecules from dataset.

To select subset from compound library, I think about molecular diversity. So, I often use clustering . There are many clustering method in chemo-informatics area. But, today I used another approach. Use GA. My strategy is that, evaluate diversity of molecules is sum of dissimilarity. Let’s start. For convenience, I used rdkit first_prop_200.sdf as dataset.Continue reading “select diverse molecules from dataset.”

chem-redmine

I’m still playing with redmine. I want to embed structure editor in redmine, and store structural information. It’s good idea to make plugin, but it’s difficult to do ASAP. So, I embedded javascript directory in base code. At first, put javascript library JSME in $REDMINE_ROOT/public/javascripts/. JSME can get from following site. http://peter-ertl.com/jsme/ Then added javascriptContinue reading “chem-redmine”