Chemical Space: Missing Pieces in Cheminformatics

被引：15

作者：

Ekins, Sean ^{[1
,2
,3
,4
]}

Gupta, Rishi R. ^{[5
]}

Gifford, Eric ^{[5
]}

Bunin, Barry A. ^{[2
]}

Waller, Chris L. ^{[5
]}

机构：

[1] Collaborat Chem, Jenkintown, PA 19046 USA

[2] Collaborat Drug Discovery, Burlingame, CA 94010 USA

[3] Univ Maryland, Dept Pharmaceut Sci, College Pk, MD 21201 USA

[4] Univ Med & Dent New Jersey, Robert Wood Johnson Med Sch, Dept Pharmacol, Piscataway, NJ 08854 USA

[5] Pfizer Global Res & Dev, Groton, CT 06340 USA

来源：

PHARMACEUTICAL RESEARCH | 2010年 / 27卷 / 10期

关键词：

ADME/Tox; cheminformatics; open chemistry development kit; pharmacophores; QSAR; DATA VISUALIZATION; DRUG; TOOL; DESCRIPTORS; SELECTION; LIBRARY;

D O I：

10.1007/s11095-010-0229-0

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Cheminformatics is at a turning point, the pharmaceutical industry benefits from using the various methods developed over the last twenty years, but in our opinion we need to see greater development of novel approaches that non-experts can use. This will be achieved by more collaborations between software companies, academics and the evolving pharmaceutical industry. We suggest that cheminformatics should also be looking to other industries that use high performance computing technologies for inspiration. We describe the needs and opportunities which may benefit from the development of open cheminformatics technologies, mobile computing, the movement of software to the cloud and precompetitive initiatives.

引用

收藏

页码：2035 / 2039

页数：5

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