title: Computational insight into the chemical space of plant growth regulators.
abstract: An enormous technological progress has resulted in an explosive growth in the amount of biological and chemical data that is typically multivariate and tangled in structure. Therefore, several computational approaches have mainly focused on dimensionality reduction and convenient representation of high-dimensional datasets to elucidate the relationships between the observed activity (or effect) and calculated parameters commonly expressed in terms of molecular descriptors. We have collected the experimental data available in patent and scientific publications as well as specific databases for various agrochemicals. The resulting dataset was then thoroughly analyzed using Kohonen-based self-organizing technique. The overall aim of the presented study is to investigate whether the developed in silico model can be applied to predict the agrochemical activity of small molecule compounds and, at the same time, to offer further insights into the distinctive features of different agrochemical categories. The preliminary external validation with several plant growth regulators demonstrated a relatively high prediction power (67%) of the constructed model. This study is, actually, the first example of a large-scale modeling in the field of agrochemistry.
authors.affiliation: Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny, Moscow Region 141700, Russian Federation. Electronic address: bushkov@phystech.edu.
authors.forename: Nikolay A
authors.initials: NA
authors.lastname: Bushkov
authors.affiliation: Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny, Moscow Region 141700, Russian Federation; Lomonosov Moscow State University, GSP-1, Leninskie Gory, Moscow 119991, Russian Federation; National University of Science and Technology MISiS, 2 Leninskiy Prospect, Moscow 119049, Russian Federation.
authors.forename: Mark S
authors.initials: MS
authors.lastname: Veselov
authors.affiliation: Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny, Moscow Region 141700, Russian Federation.
authors.forename: Roman N
authors.initials: RN
authors.lastname: Chuprov-Netochin
authors.affiliation: Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny, Moscow Region 141700, Russian Federation.
authors.forename: Elena I
authors.initials: EI
authors.lastname: Marusich
authors.affiliation: Lomonosov Moscow State University, GSP-1, Leninskie Gory, Moscow 119991, Russian Federation; National University of Science and Technology MISiS, 2 Leninskiy Prospect, Moscow 119049, Russian Federation.
authors.forename: Alexander G
authors.initials: AG
authors.lastname: Majouga
authors.affiliation: Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny, Moscow Region 141700, Russian Federation.
authors.forename: Polina B
authors.initials: PB
authors.lastname: Volynchuk
authors.affiliation: Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny, Moscow Region 141700, Russian Federation.
authors.forename: Daria V
authors.initials: DV
authors.lastname: Shumilina
authors.affiliation: Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny, Moscow Region 141700, Russian Federation.
authors.forename: Sergey V
authors.initials: SV
authors.lastname: Leonov
authors.affiliation: Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny, Moscow Region 141700, Russian Federation; Lomonosov Moscow State University, GSP-1, Leninskie Gory, Moscow 119991, Russian Federation; National University of Science and Technology MISiS, 2 Leninskiy Prospect, Moscow 119049, Russian Federation; ChemDiv, 6605 Nancy Ridge Drive, San Diego, CA 92121, USA.
authors.forename: Yan A
authors.initials: YA
authors.lastname: Ivanenkov
mesh_terms: D016573:Agrochemicals / Q000737:chemistry; D017360:Arabidopsis / Q000737:chemistry*; D016208:Databases, Factual; D006540:Herbicides / Q000737:chemistry; D015394:Molecular Structure; D010575:Pesticides / Q000737:chemistry; D048789:Phytoestrogens / Q000737:chemistry; D010937:Plant Growth Regulators
chemical_list: D016573:Agrochemicals; D006540:Herbicides; D010575:Pesticides; D048789:Phytoestrogens; D010937:Plant Growth Regulators
keywords: Agrochemicals; Arabidopsis thaliana; Brassicaceae; In silico modeling; In vivo screening; Kohonen; Pesticides; Plant growth regulators; Self-organizing maps