Per aspera ad astra: application of Simplex QSAR approach in antiviral research

被引：38

作者：

Muratov, Eugene N. ^{[1
,8
]}

Artemenko, Anatoly G. ^{[1
]}

Varlamova, Ekaterina V. ^{[1
]}

Polischuk, Pavel G. ^{[1
]}

Lozitsky, Victor P. ^{[2
]}

Fedchuk, Alla S. ^{[2
]}

Lozitska, Regina L. ^{[2
]}

Gridina, Tat'yana L. ^{[2
]}

Koroleva, Ludmila S. ^{[3
,4
]}

Sil'nikov, Vladimir N. ^{[3
]}

Galabov, Angel S. ^{[5
]}

Makarov, Vadim A. ^{[6
]}

Riabova, Olga B. ^{[6
]}

Wutzler, Peter ^{[7
]}

Schmidtke, Michaela ^{[7
]}

Kuz'min, Victor E. ^{[1
]}

机构：

[1] Natl Acad Sci Ukraine, AV Bogatsky Phys Chem Inst, Dept Mol Struct, Lab Theoret Chem, UA-65080 Odessa, Ukraine

[2] II Mechnikov Ukrainian Antiplague Res Inst, UA-65003 Odessa, Ukraine

[3] Russian Acad Sci, Inst Chem Biol & Fundamental Med, Siberian Div, Organ Synth Lab, Novosibirsk 630090, Russia

[4] Novosibirsk State Univ, Novosibirsk 630090, Russia

[5] Bulgarian Acad Sci, Dept Virol, Stephan Angeloff Inst Microbiol, BU-1113 Sofia, Bulgaria

[6] RAS, Inst Biochem, Lab Biochem Stresses Microorganisms, Moscow 119071, Russia

[7] Jena Univ Hosp, Inst Virol & Antiviral Therapy, D-07740 Jena, Germany

[8] Univ N Carolina, Eshelman Sch Pharm, Lab Mol Modeling, Div Med Chem & Nat Prod, Chapel Hill, NC 27599 USA

来源：

FUTURE MEDICINAL CHEMISTRY | 2010年 / 2卷 / 07期

关键词：

MOLECULAR-FIELD ANALYSIS; QUANTITATIVE STRUCTURE; MULTIDIMENSIONAL QSAR; COMBINATORIAL QSAR; VARIABLE SELECTION; DRUG DESIGN; REPRESENTATION; ANALOGS; DERIVATIVES; TOXICITY;

D O I：

10.4155/FMC.10.194

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

This review explores the application of the Simplex representation of molecular structure (SiRMS) QSAR approach in antiviral research. We provide an introduction to and description of SiRMS, its application in antiviral research and future directions of development of the Simplex approach and the whole QSAR field. In the Simplex approach every molecule is represented as a system of different simplexes (tetratomic fragments with fixed composition, structure, chirality and symmetry). The main advantages of SiRMS are consideration of the different physical chemical properties of atoms, high adequacy and good interpretability of models obtained and clear procedures for molecular design. The reliability of developed QSAR models as predictive virtual screening tools and their ability to serve as the basis of directed drug design was validated by subsequent synthetic and biological experiments. The SiRMS approach is realized as the complex of the computer program 'HIT QSAR', which is available on request.

引用

页码：1205 / 1226

页数：22

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