Abstract: The present invention is directed to serve ligand screening apparatuses, ligand screening methods, programs and a recording medium for studying the binding analysis between a receptor including an induced-fit type receptor and a ligand. First, analysis and calculation of normal mode are conducted, and then fluctuation of a dihedral angle of a main chain in a steady state is calculated. Then by carrying out a molecular dynamic calculation while imposing constraint on each atom based on the fluctuation, a dynamic structure of the receptor is predicted more accurately. By using the dynamic structure obtained in the molecular dynamic calculation and an interaction function, receptor/ligand binding which is also applicable to an induced-fit type receptor is predicted with high accuracy.

Abstract: The present invention provides an apparatus including a compound database which has been produced by extracting fingerprints of compound related to plural atoms in a compound for each candidate compound, characterized by extracting the fingerprints of compound of binding compounds that are already known to bind to family proteins having 3-dimensional structure that is identical or similar to that of target protein, together with the 3-dimensional coordinates that have been converted into the coordinate system of the target protein, to produce a fingerprint set of binding compound, and for a candidate compound stored in the compound database, computing the 3-dimensional structure of the candidate compound with respect to the target protein, so that the interaction score based on the root-mean-square deviation of a unit of fingerprint of compound calculated on the basis of the 3-dimensional coordinates of the fingerprint set of binding compound is optimized.

Abstract: An apparatus for processing 3-dimensional structure of protein includes a control unit and a storage unit, wherein the storage unit stores 3-dimensional structure information of protein, and the control unit predicts 3-dimensional structure information of protein after the mutation when an arbitrary amino acid residue A in the 3-dimensional structure information of protein stored in the storage unit is mutated into another amino acid residue a, thereof from the 3-dimensional structure information of protein before and after the mutation, collects the amino acid residue A, the amino acid residue a, environment information P, and environment information p, which are related to each other, as information on environmental change, when the environment information P around the amino acid residue A before the mutation changes to the environment information p around the amino acid residue a after the mutation, thereby storing information on the environmental change in the storage unit.

Abstract: This invention fragments ions ionized by an electro-spray ionization method or the like for a target protein whose three-dimensional structure is to be predicted, to fragment ions by a hexapole CID method or the like, and measures a fragmentation spectrum. The present invention determines fragment ion assignment information on an amino acid sequence of the target protein based on the measured fragmentation spectrum. The present invention specifies a region of the amino acid sequence of the target protein in which region the ions are dissociated to the fragment ions according to the determined fragment ion assignment information, and determines easily cleavable domain information on the amino acid sequence of the target protein according to the specified region. The present invention predicts the three-dimensional structure of the target protein.

Abstract: The present invention is directed to serve ligand screening apparatuses, ligand screening methods, programs and recording medium for studying the binding analysis between a receptor including an induced-fit type receptor and a ligand. First, analysis and calculation of normal mode are conducted, and then fluctuation of dihedral angle of main chain in a steady state is calculated. Then by carrying out molecular dynamic calculation while imposing constraint on each atom based on the fluctuation, dynamic structure of the receptor is predicted more accurately. By using the dynamic structure obtained in the molecular dynamic calculation and an interaction function, receptor/ligand binding which is also applicable to an induced-fit type receptor is predicted with high accuracy.

Abstract: A method is provided of constructing a tertiary structure of a protein composed of plural chains having given arbitrary amino acid sequences by extending an comparative modeling method of constructing a tertiary structure of a protein composed of a single chain having a given arbitrary amino acid sequence (extended modeling method). In this method, an input file format of the plural chains in a computer software program is each corrected so as to present a form of a temporary single chain (correction of sequence alignment) and the tertiary structure is constructed based on the modeling method while assuming that the structure has plural chains in calculation of a potential formula by the computer software program, thereby constructing the tertiary structure of the target protein.

Abstract: An object of the present invention is to provide a method for constructing the steric structure of an arbitrary 7-transmembrane G-protein-coupled receptor with good precision.

Abstract: Disclosed are an oxime ether compound represented by the formula (I): ##STR1## wherein R.sup.1 represents an alkyl group having 1 to 6 carbon atoms; R.sup.2 represents OR.sup.5 or NHR.sup.6 where R.sup.5 and R.sup.6 each represent an alkyl group having 1 to 6 carbon atoms; R.sup.3 represents a cycloalkyl group having 3 to 8 carbon atoms; R.sup.4 represents an alkenyloxy group having 3 to 6 carbon atoms, an alkynyloxy group having 3 to 6 carbon atoms, an alkoxy group having 1 to 10 carbon atoms, a benzyloxy group, an alkoxycarbonyl group having 2 to 7 carbon atoms, a halogen atom, a cyano group, an alkylthio group having 1 to 6 carbon atoms, an alkyl group having 1 to 6 carbon atoms, a haloalkyl group having 1 to 6 carbon atoms or an acyl group having 2 to 7 carbon atoms; and n represents an integer of 0 to 5.processes for preparing the same and a fungicide containing the same as an effective ingredient.

Abstract: Disclosed are an acrylate series compound represented by the following formula: ##STR1## wherein R.sup.1 represents a C.sub.1-10 alkoxy group, a halogen atom, a C.sub.1-6 alkyl group, a nitro group, a C.sub.1-6 alkylamino group, a C.sub.1-6 alkylthio group, a halo C.sub.1-6 alkyl group, a pyrrole group, a C.sub.1-6 alkylsulfonyl group, a cyano group, a C.sub.1-6 mono- or dialkylaminosulfonyl group, a phenoxy group which may have a C.sub.1-6 alkoxy group, a benzyloxy group, a halo C.sub.1-6 alkoxy group, a C.sub.3-6 alkenyloxy group, a hydroxyl group, a C.sub.2-7 cyanoalkoxy group, a C.sub.3-6 alkynyloxy group, a C.sub.1-6 alkoxy group substituted by a C.sub.3-6 cycloalkyl group, a C.sub.1-6 alkoxy group substituted by a C.sub.1-6 alkoxy group, a C.sub.2-7 alkoxycarbonyl group or a C.sub.2-7 acyl; R.sup.2 represents a C.sub.3-8 cycloalkyl group which may have a C.sub.1-6 alkyl group; n represents an integer of 0 to 5; a plural number of R.sup.1 s may be the same or different; and when n is 2, two R.sup.

Abstract: Novel amino acid derivatives useful as a therapeutic agent are disclosed. These amino acid derivatives and the pharmaceutically acceptable salts thereof have a human renin inhibitory effect when administered orally and are useful for treatment of hypertension, especially renin-associated hypertension.

Abstract: Dipeptides are described which are represented by the formula ##STR1## wherein the various substituents are defined hereinbelow. These compounds have a strong inhibitory efect on human renin, and are useful as a therapeutically active agent for the treatment of hypertension, especially renin-associated hypertension.

Abstract: New renin inhibitory amino acid derivatives represented by formula (I): ##STR1## wherein A represents an alkoxycarbonyl group having 2 to 7 carbon atoms, ##STR2## wherein R.sup.1 and R.sup.2 are defined as in the specification below or ##STR3## wherein X and Y are defined as in the specification herein below, n represents zero or one, Z represents --O-- or --NH--, and R represents a straight- or branched chain alkyl group having 1 to 7 carbon atoms, and pharmaceutically acceptable salts thereof, useful as a therapeutic agent are disclosed. The amino acid derivatives have a renin inhibitory effect when administered orally and are useful for treatment of hypertension, especially renin-associated hypertension.

Abstract: Novel amino acid derivatives useful as a therapeutic agent are disclosed. These amino acid derivatives and the pharmaceutically acceptable salts thereof have a human renin inhibitory effect when administered orally and are useful for treatment of hypertension, especially renin-associated hypertension.

Abstract: Novel amino acid derivatives useful as a therapeutic agent are disclosed. These amino acid derivatives and the pharmaceutically acceptable salts thereof have a human renin inhibitory effect when administered orally and are useful for treatment of hypertension, especially renin-associated hypertension.

Abstract: Amino acid derivatives represented by formula ##STR1## wherein His represents an L-histidyl group, X represents a straight or branched alkoxy group having 1 to 7 carbon atoms, a straight or branched alkylamino group having 1 to 7 carbon atoms, a cycloalkyloxy group having 3 to 7 carbon atoms, a morpholino group, said alkoxy group having one or more halogen atoms as substituents; or a pharmaceutically acceptable salt, are useful in the treatment of hypertension.

Abstract: Novel amino acid derivatives useful as a therapeutic agent are disclosed. These amino acid derivatives and the pharmaceutically acceptable salts thereof have a human renin inhibitory effect when administered orally and are useful for treatment of hypertension, especially renin-associated hypertension.