Chemoinformatics - a new name for an old problem?

被引:69
作者
Hann, M [1 ]
Green, R [1 ]
机构
[1] Glaxo Wellcome Res & Dev Ltd, Med Res Ctr, Stevenage SG1 2NY, Herts, England
关键词
D O I
10.1016/S1367-5931(99)80057-X
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
Library chemistry and high-throughput screening require greater use of chemoinformatics to increase their effectiveness. Recent advances in chemoinformatics include new molecular descriptors and pharmacophore techniques, statistical tools and their applications. Visualisation methods and hardware development are also opening new opportunities. The advent of a chemically aware web language and cross-platform working is ensuring that chemoinformatics methods are becoming available to all chemists in a more appropriate manner. Much time will continue to be wasted with incompatible file types without internationally agreed standards.
引用
收藏
页码:379 / 383
页数:5
相关论文
共 23 条
[1]   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
[2]  
Brown F.K., 1998, Annual Reports in Medicinal Chemistry, V33, P375, DOI 10.1016/s0065-7743(08)61100-8
[3]   Designing combinatorial library mixtures using a genetic algorithm [J].
Brown, RD ;
Martin, YC .
JOURNAL OF MEDICINAL CHEMISTRY, 1997, 40 (15) :2304-2313
[4]   Recursive partitioning analysis of a large structure-activity data set using three-dimensional descriptors [J].
Chen, X ;
Rusinko, A ;
Young, SS .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1998, 38 (06) :1054-1062
[5]   Virtual compound libraries: A new approach to decision making in molecular discovery research [J].
Cramer, RD ;
Patterson, DE ;
Clark, RD ;
Soltanshahi, F ;
Lawless, MS .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1998, 38 (06) :1010-1023
[6]   Approaches to the design of combinatorial libraries [J].
Drewry, DH ;
Young, SS .
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 1999, 48 (01) :1-20
[7]   The effectiveness of reactant pools for generating structurally-diverse combinatorial libraries [J].
Gillet, VJ ;
Willett, P ;
Bradshaw, J .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1997, 37 (04) :731-740
[8]   Selecting combinatorial libraries to optimize diversity and physical properties [J].
Gillet, VJ ;
Willett, P ;
Bradshaw, J ;
Green, DVS .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1999, 39 (01) :169-177
[9]   Explicit calculation of 3D molecular similarity [J].
Good, AC ;
Richards, WG .
PERSPECTIVES IN DRUG DISCOVERY AND DESIGN, 1998, 9-11 :321-338
[10]   3D QSAR in drug design: Recent advances - Preface [J].
Kubinyi, H ;
Folkers, G ;
Martin, YC .
PERSPECTIVES IN DRUG DISCOVERY AND DESIGN, 1998, 12 :V-VII