Visual and computational analysis of structure-activity relationships in high-throughput screening data

被引：41
作者：
Gedeck, P
Willett, P
机构：
[1] Novartis Pharmaceut UK Ltd, Novartis Horsham Res Ctr, Horsham RH12 5AB, W Sussex, England
[2] Univ Sheffield, Krebs Inst Biomolec Res, Sheffield S10 2TN, S Yorkshire, England
[3] Univ Sheffield, Dept Informat Studies, Sheffield S10 2TN, S Yorkshire, England
来源：
CURRENT OPINION IN CHEMICAL BIOLOGY | 2001年 / 5卷 / 04期
关键词：
D O I：
10.1016/S1367-5931(00)00219-2
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
Novel analytic methods are required to assimilate the large volumes of structural and bioassay data generated by combinatorial chemistry and high-throughput screening programmes in the pharmaceutical and agrochemical industries. Recent work in visualisation and data mining has been used to develop structure-activity relationships from such chemical-biological datasets.
引用
收藏
页码：389 / 395
页数：7
相关论文
共 77 条
[1]   Stochastic algorithms for maximizing molecular diversity [J].
Agrafiotis, DK .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1997, 37 (05) :841-851
[2]   Nonlinear mapping networks [J].
Agrafiotis, DK ;
Lobanov, VS .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2000, 40 (06) :1356-1362
[3]   Visual exploration of HTS databases: bridging the gap between chemistry and biology [J].
Ahlberg, C .
DRUG DISCOVERY TODAY, 1999, 4 (08) :370-376
[4]  
[Anonymous], 2000, SELF ORG MAPS
[5]  
[Anonymous], 2006, Beautiful evidence
[6]   Molecular diversity and representativity in chemical databases [J].
Bayada, DM ;
Hamersma, H ;
van Geerestein, VJ .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1999, 39 (01) :1-10
[7]   Properties of known drugs. 2. Side chains [J].
Bemis, GW ;
Murcko, MA .
JOURNAL OF MEDICINAL CHEMISTRY, 1999, 42 (25) :5095-5099
[8]   Comparison of chemical databases:: Analysis of molecular diversity with Self Organising Maps (SOM) [J].
Bernard, P ;
Golbraikh, A ;
Kireev, D ;
Chrétien, JR ;
Rozhkova, N .
ANALUSIS, 1998, 26 (08) :333-341
[9]   Inspiration for optimization from social insect behaviour [J].
Bonabeau, E ;
Dorigo, M ;
Theraulaz, G .
NATURE, 2000, 406 (6791) :39-42
[10]   Combinatorial library design for diversity, cost efficiency, and drug-like character [J].
Brown, RD ;
Hassan, M ;
Waldman, M .
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2000, 18 (4-5) :427-+
12345678