Abstract: Expressing a line notation for distinguishing isomers for searching a compound includes, inter alia, input unit, an atom analysis unit, an atom alignment unit, and a string production unit. An input unit receives an input file regarding three-dimensional coordinate information of each target compound atom. An atom analysis unit analyzes bond relations between the atoms based on the three-dimensional coordinate information. Bond relations corresponding to isomers are defined separately. An atom alignment unit sequentially aligns the atoms based on the preset bond relations priority, producing an array of atoms. A string production unit produces a one-dimensional string corresponding to the target compound using predefined layers to express bond relations between the atoms and the array of atoms. Stereoisomers of compounds having peptide bonds, consecutive double bonds or metals can be more distinctly distinguished, and the double bonds of the compound can be expressed using four kinds of notation.

Abstract: The present invention provides a method for constructing a database of atomic fingerprint descriptors. The invention provides a method for predicting activation energy using an atomic fingerprint descriptor and an atomic descriptor, the method comprising the steps of: (i) calculating the atomic fingerprint descriptor of a substrate; (ii) comparing the calculated atomic fingerprint descriptor with the constructed atomic fingerprint descriptor database to select an atomic position where cytochrome P450-mediated metabolism occurs; and (iii) predicting activation energy for the selected atomic position using an atomic descriptor. Also, the invention provides a method of predicting the activation energy of CYP450-mediated phase I metabolism using effective atomic descriptors.

Abstract: Expressing a line notation for distinguishing isomers for searching a compound includes, inter alia, input unit, an atom analysis unit, an atom alignment unit, and a string production unit. An input unit receives an input file regarding three-dimensional coordinate information of each target compound atom. An atom analysis unit analyzes bond relations between the atoms based on the three-dimensional coordinate information. Bond relations corresponding to isomers are defined separately. An atom alignment unit sequentially aligns the atoms based on the preset bond relations priority, producing an array of atoms. A string production unit produces a one-dimensional string corresponding to the target compound using predefined layers to express bond relations between the atoms and the array of atoms. Stereoisomers of compounds having peptide bonds, consecutive double bonds or metals can be more distinctly distinguished, and the double bonds of the compound can be expressed using four kinds of notation.

Abstract: This invention relates to an apparatus and method for identifying the secondary structure of a protein using alpha carbon coordinates.

Abstract: The present invention provides a method for constructing a database of atomic fingerprint descriptors. The invention provides a method for predicting activation energy using an atomic fingerprint descriptor and an atomic descriptor, the method comprising the steps of: (i) calculating the atomic fingerprint descriptor of a substrate; (ii) comparing the calculated atomic fingerprint descriptor with the constructed atomic fingerprint descriptor database to select an atomic position where cytochrome P450-mediated metabolism occurs; and (iii) predicting activation energy for the selected atomic position using an atomic descriptor. Also, the invention provides a method of predicting the activation energy of CYP450-mediated phase I metabolism using effective atomic descriptors.

Abstract: The present invention provides a method for constructing a database of atomic fingerprint descriptors. The invention provides a method for predicting activation energy using an atomic fingerprint descriptor and an atomic descriptor, the method comprising the steps of: (i) calculating the atomic fingerprint descriptor of a substrate; (ii) comparing the calculated atomic fingerprint descriptor with the constructed atomic fingerprint descriptor database to select an atomic position where cytochrome P450-mediated metabolism occurs; and (iii) predicting activation energy for the selected atomic position using an atomic descriptor. Also, the invention provides a method of predicting the activation energy of CYP450-mediated phase I metabolism using effective atomic descriptors.