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 dropped

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 installed

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,

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 collections

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.

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 javascript