4D-QSAR: Perspectives in Drug Design

被引：93

作者：

Andrade, Carolina H. ^{[1
,2
]}

Pasqualoto, Kerly F. M. ^{[3
]}

Ferreira, Elizabeth I. ^{[3
]}

Hopfinger, Anton J. ^{[2
,4
]}

机构：

[1] Univ Fed Goias, Fac Pharm, Lab Mol Modeling, BR-74605220 Goiania, Go, Brazil

[2] Univ New Mexico, Coll Pharm, Albuquerque, NM 87131 USA

[3] Univ Sao Paulo, Fac Pharmaceut Sci, BR-05508900 Sao Paulo, Brazil

[4] Chem21 Grp Inc, Lake Forest, IL 60045 USA

来源：

MOLECULES | 2010年 / 15卷 / 05期

基金：

巴西圣保罗研究基金会;

关键词：

QSAR; 4D-QSAR; Structure-based QSAR; Drug Design; MOLECULAR SHAPE-ANALYSIS; ALPHA-THYMIDINE ANALOGS; QSAR ANALYSIS; MEDICINAL CHEMISTRY; RATIONAL DESIGN; DIHYDROFOLATE-REDUCTASE; GLYCOGEN-PHOSPHORYLASE; GABA(A) RECEPTOR; LEAD GENERATION; INHIBITORS;

D O I：

10.3390/molecules15053281

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

070307 [化学生物学]; 071010 [生物化学与分子生物学];

摘要：

Drug design is a process driven by innovation and technological breakthroughs involving a combination of advanced experimental and computational methods. A broad variety of medicinal chemistry approaches can be used for the identification of hits, generation of leads, as well as to accelerate the optimization of leads into drug candidates. The quantitative structure-activity relationship (QSAR) formalisms are among the most important strategies that can be applied for the successful design new molecules. This review provides a comprehensive review on the evolution and current status of 4D-QSAR, highlighting present challenges and new opportunities in drug design.

引用

页码：3281 / 3294

页数：14

共 55 条

[1]

ALBUQUERQUE M, 2007, CURR METHODS MED CHE, V1, P91

[2]

Four-dimensional quantitative structure-activity relationship analysis of a series of interphenylene 7-oxabicycloheptane oxazole thromboxane A2 receptor antagonists [J].

Albuquerque, MG ;

Hopfinger, AJ ;

Barreiro, EJ ;

de Alencastro, RB .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1998, 38 (05) :925-938

[3]

Rational Design and 3D-Pharmacophore Mapping of 5′-Thiourea-Substituted α-Thymidine Analogues as Mycobacterial TMPK Inhibitors [J].

Andrade, Carolina H. ;

Pasqualoto, Kerly F. M. ;

Ferreira, Elizabeth I. ;

Hopfinger, Anton J. .

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2009, 49 (04) :1070-1078

[4]

Structure-Based Drug Design Strategies in Medicinal Chemistry [J].

Andricopulo, Adriano D. ;

Salum, Livia B. ;

Abraham, Donald J. .

CURRENT TOPICS IN MEDICINAL CHEMISTRY, 2009, 9 (09) :771-790

[5]

Hit and lead generation:: Beyond high-throughput screening [J].

Bleicher, KH ;

Böhm, HJ ;

Müller, K ;

Alanine, AI .

NATURE REVIEWS DRUG DISCOVERY, 2003, 2 (05) :369-378

[6]

CLEMENTI S, 1995, GOLPE 3 0

[7]

COHEN N, 1996, GUIDEBOOK MOL MODELI, V1, P361

[8]

COMPARATIVE MOLECULAR-FIELD ANALYSIS (COMFA) .1. EFFECT OF SHAPE ON BINDING OF STEROIDS TO CARRIER PROTEINS [J].

CRAMER, RD ;

PATTERSON, DE ;

BUNCE, JD .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (18) :5959-5967

[9]

X-ray structure of TMP kinase from Mycobacterium tuberculosis complexed with TMP at 1.95 Å resolution [J].

de la Sierra, IL ;

Munier-Lehmann, H ;

Gilles, AM ;

Bârzu, O ;

Delarue, M .

JOURNAL OF MOLECULAR BIOLOGY, 2001, 311 (01) :87-100

[10]

Estimation of molecular similarity based on 4D-QSAR analysis: Formalism and validation [J].

Duca, JS ;

Hopfinger, AJ .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2001, 41 (05) :1367-1387

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