Chemical Similarity Assessment through Multilevel Neighborhoods of Atoms:  Definition and Comparison with the Other Descriptors

Abstract

A new method for assessment of molecular similarity based on original description of chemical structure is discussed. The accuracy of similarity assessment obtained with this method is compared with that of the results of four other approaches. The same evaluation set is used to predict: (a) boiling point of 139 hydrocarbons and (b) mutagenicity of 15 nitrosamines. The results show that the proposed method provides reasonable appraisal for both properties, but prediction of mutagenicity is more accurate in this method as compared to the alternatives.

Application of molecular descriptors for recognition of phosphorylation sites in amino acid sequences

“…При этом мы исходили из положения, что химическая структура однозначно определяет физико-химические свойства такого молекулярного сегмента. В нашем подходе структурная формула пептидного участка, включающего фосфосайт, представляется в виде соответствующей структурной формулы, которая описывается с помощью дескрипторов атомных окрестностей (Multilevel Neighborhoods of Atoms, MNA), разработанных нами ранее [8]. Этот способ описания успешно используется при прогнозе биологической активности низкомолекулярных химических соединений на протяжении ряда лет.…”

Analysis of Secondary Interactions and Structure-Activity-Relationship of Two Benzoic Acids

“…By using a qualitative representation of biological activity, it is possible to compare and mix activity data for obtaining robust quantitative models. The crystal structures can be described by descriptors called multilevel neighborhoods of atoms (MNA) [5]. The MNA descriptors represent various structure property relation- * e-mail: phy.dinesh.ap@gmail.com ships including many types of biological activity [6], mutagenicity and carcinogenicity [7], drug-likeness [8], etc.…”

Synthesis, characterization, and prediction of biological activity of phosphoramide compounds

“…In this research, PASS (prediction of activity spectra for substances) software, version 1.193, was utilized to determine the biological activity and potency of synthesized phosphoramides (such as insecticide toxicity and AChE inhibition) [3][4][5][6][7][8][9][10][11]. This version of the software is capable of predicting 900 synchronized biological activities, based on the molecular formulae of a variety of chemical compounds, including phosphoramides [5].…”