title: Per aspera ad astra: application of Simplex QSAR approach in antiviral research.
abstract: 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.
authors.affiliation: Laboratory of Theoretical Chemistry, Department of Molecular Structure, A.V. Bogatsky Physical Chemical Institute National Academy of Sciences of Ukraine, Lustdorfskaya Doroga 86, Odessa 65080, Ukraine.
authors.forename: Eugene N
authors.initials: EN
authors.lastname: Muratov
authors.forename: Anatoly G
authors.initials: AG
authors.lastname: Artemenko
authors.forename: Ekaterina V
authors.initials: EV
authors.lastname: Varlamova
authors.forename: Pavel G
authors.initials: PG
authors.lastname: Polischuk
authors.forename: Victor P
authors.initials: VP
authors.lastname: Lozitsky
authors.forename: Alla S
authors.initials: AS
authors.lastname: Fedchuk
authors.forename: Regina L
authors.initials: RL
authors.lastname: Lozitska
authors.forename: Tat'yana L
authors.initials: TL
authors.lastname: Gridina
authors.forename: Ludmila S
authors.initials: LS
authors.lastname: Koroleva
authors.forename: Vladimir N
authors.initials: VN
authors.lastname: Sil'nikov
authors.forename: Angel S
authors.initials: AS
authors.lastname: Galabov
authors.forename: Vadim A
authors.initials: VA
authors.lastname: Makarov
authors.forename: Olga B
authors.initials: OB
authors.lastname: Riabova
authors.forename: Peter
authors.initials: P
authors.lastname: Wutzler
authors.forename: Michaela
authors.initials: M
authors.lastname: Schmidtke
authors.forename: Victor E
authors.initials: VE
authors.lastname: Kuz'min
mesh_terms: D000818:Animals; D000998:Antiviral Agents / Q000737:chemistry* / Q000494:pharmacology*; D015195:Drug Design; D006801:Humans; D008954:Models, Biological; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D014777:Virus Diseases / Q000188:drug therapy*
chemical_list: D000998:Antiviral Agents