Exploiting personalized information for reagent selection in drug design

被引：13

作者：

Bostrom, Jonas ^{[1
]}

Falk, Niklas ^{[1
]}

Tyrchan, Christian ^{[1
]}

机构：

[1] AstraZeneca R&D, Lead Generat Dept, S-43183 Molndal, Sweden

来源：

DRUG DISCOVERY TODAY | 2011年 / 16卷 / 5-6期

关键词：

MOLECULAR-PROPERTIES; MEDICINAL CHEMISTRY; DISCOVERY; PERMEABILITY; SOLUBILITY; GENERATION; RULE-OF-5;

D O I：

10.1016/j.drudis.2011.01.006

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

Drug discovery is currently being industrialized. This fact is confusing, given that it is happening in times when the rest of the world has entered the subsequent information age. Here, we introduce a concept and an infrastructure for the now popular and well-known recommender systems in the context of exploiting one of the cornerstones of drug design: chemical reagent selection. The goal is to create and transfer information openly to facilitate intuition and serendipity in drug design. The system is tailored to highlight reagents from our corporate reagent database; reagents that a chemist might not have considered based purely on their own experience.

引用

页码：181 / 187

页数：7

共 35 条

[1] Toward the next generation of recommender systems: A survey of the state-of-the-art and possible extensions [J].

Adomavicius, G ;

Tuzhilin, A .

IEEE TRANSACTIONS ON KNOWLEDGE AND DATA ENGINEERING, 2005, 17 (06) :734-749

[2] IMPROVED BACTERIAL TEST SYSTEM FOR DETECTION AND CLASSIFICATION OF MUTAGENS AND CARCINOGENS [J].

AMES, BN ;

LEE, FD ;

DURSTON, WE .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1973, 70 (03) :782-786

[3] Making medicinal chemistry more effective-application of Lean Sigma to improve processes, speed and quality [J].

Andersson, Shalini ;

Armstrong, Alan ;

Bjore, Annika ;

Bowker, Sue ;

Chapman, Steve ;

Davies, Rob ;

Donald, Craig ;

Egner, Bryan ;

Elebring, Thomas ;

Holmqvist, Sara ;

Inghardt, Tord ;

Johannesson, Petra ;

Johansson, Magnus ;

Johnstone, Craig ;

Kemmitt, Paul ;

Kihlberg, Jan ;

Korsgren, Pernilla ;

Lemurell, Malin ;

Moore, Jane ;

Pettersson, Jonas A. ;

Pointon, Helen ;

Ponten, Fritiof ;

Schofield, Paul ;

Selmi, Nidhal ;

Whittamore, Paul .

DRUG DISCOVERY TODAY, 2009, 14 (11-12) :598-604

[4]

Ban Thomas A, 2006, Dialogues Clin Neurosci, V8, P335

[5] The rule of five revisited: Applying log D in place of log p in drug-likeness filters [J].

Bhal, Sanjivanjit K. ;

Kassam, Karim ;

Peirson, Ian G. ;

Pearl, Greg M. .

MOLECULAR PHARMACEUTICS, 2007, 4 (04) :556-560

[6] Reoptimization of MDL keys for use in drug discovery [J].

Durant, JL ;

Leland, BA ;

Henry, DR ;

Nourse, JG .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2002, 42 (06) :1273-1280

[7] Generation of a set of simple, interpretable ADMET rules of thumb [J].

Gleeson, M. Paul .

JOURNAL OF MEDICINAL CHEMISTRY, 2008, 51 (04) :817-834

[8] USING COLLABORATIVE FILTERING TO WEAVE AN INFORMATION TAPESTRY [J].

GOLDBERG, D ;

NICHOLS, D ;

OKI, BM ;

TERRY, D .

COMMUNICATIONS OF THE ACM, 1992, 35 (12) :61-70

[9] GEOMETRY FOR SELFISH HERD [J].

HAMILTON, WD .

JOURNAL OF THEORETICAL BIOLOGY, 1971, 31 (02) :295-+

[10] Physiochemical drug properties associated with in vivo toxicological outcomes [J].

Hughes, Jason D. ;

Blagg, Julian ;

Price, David A. ;

Bailey, Simon ;

DeCrescenzo, Gary A. ;

Devraj, Rajesh V. ;

Ellsworth, Edmund ;

Fobian, Yvette M. ;

Gibbs, Michael E. ;

Gilles, Richard W. ;

Greene, Nigel ;

Huang, Enoch ;

Krieger-Burke, Teresa ;

Loesel, Jens ;

Wager, Travis ;

Whiteley, Larry ;

Zhang, Yao .

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2008, 18 (17) :4872-4875

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