自分の仕事はなんぞや

といつもながら考える。 今のご時世、社内に限らず合成のリソースは確保できる。極論言えば、CMOの方が何かと雑多なことがないぶんだけ合成に割く時間が多いような気もします。 もちろん予算の兼ね合いはあるわけですが、in-houseでやるメリットとout sourcing するメリットを冷静に比べて判断することがより求められているご時世かと。 私は大学時代は天然仏前合成にがっつりのめり込んでいて、入社後も実験台好きでやってきましたがもうベンチに立つ時間も(というか全然)ほとんどなくなってしまいました。 かと言って分子設計にがっつり時間使っているかというとそうでもない。 創薬は総合競技。 ちゃんと自分の役割を考えないと、、、 http://onlinelibrary.wiley.com/doi/10.1002/anie.201210006/abstract

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Compile LeapPython and Manipulate protein structure with Leap Motion.

I was interested in Kinect as input device, because Kinect can detect motion as input it feels feature. ;-) And some days ago, I got new input device “Leap Motion”. The Leap Motion controller is a small USB peripheral device which is designed to be placed on a physical desktop, facing upward. ( from wikiContinue reading “Compile LeapPython and Manipulate protein structure with Leap Motion.”

Target prediction using local ChEMBL

Yesterday, I posed about target prediction using ChEMBLDB web API. If I want to predict many molecules, it will need many time. So, I changed code to use local chembldb. I used sqlalchemy, because the library is powerful and flexible to use any RDB. Test code is following. The sample code needs a smiles stringsContinue reading “Target prediction using local ChEMBL”

Target prediction using ChEMBL

You know, there are some database that can publicly available database in chemo informatics area. ChEMBL DB is one of useful database. George Papadatos introduced useful tool for target prediction using ChEMBL. He provided chembl target prediction model via ftp server ! So, everyone can use the model. I used the model and tried toContinue reading “Target prediction using ChEMBL”

Python Sudoku solver ;-D

Recently, I am learning about linear optimization using python. From Wiki.. Sudoku is a logic-based, combinatorial number-placement puzzle. The objective is to fill 9 x 9 grid with digits so that each column, each row, and each of the 3 x 3 subgrids that compose the grid contains all of the digits from 1 toContinue reading “Python Sudoku solver ;-D”