Fujifilm Corporation

Jun Nakabayashi

Kyosuke Tsumura

Shino Ohira

Yutaka Nozoe

Shusuke Arita

Daisuke Terada

Mizuki Takei

Provided are a feature quantity calculating method, a feature quantity calculating program, and a feature quantity calculating device which enable calculation of a feature quantity accurately showing chemical properties of a target structure, a screening method, a screening program, and a screening device which enable efficient screening of a pharmaceutical candidate compound using a feature quantity, and a compound creating method, a compound creating program, and a compound creating device which enable efficient creation of a three-dimensional structure of a pharmaceutical candidate compound using a feature quantity. Since the chemical properties of target structures are exhibited as the result of an interaction between the target structure and probes in the periphery thereof, the fact that the degree of accumulation of the probes is similar between target structures indicates that the chemical properties of the target structures are similar. Therefore, the feature quantity accurately showing the chemical properties of the target structure can be calculated using the feature quantity calculating method according to one aspect of the present invention.

Feature quantity calculating method, feature quantity calculating program, and feature quantity calculating device, screening method, screening program, and screening device, compound creating method, compound creating program, and compound creating device

The present invention provides a method for evaluating a synthetic aptitude of a compound, a program for evaluating a synthetic aptitude of a compound, and a device for evaluating a synthetic aptitude of a compound, which evaluate a synthetic aptitude of a compound generated and/or modified on a computer. The present invention relates to a method for evaluating a synthetic aptitude of a compound, the method including a step of selecting a compound database storing a plurality of reference compounds, a step of deciding a structure of a compound to be evaluated for the synthetic aptitude, a step of extracting a reference atomic arrangement from a structure of the reference compound stored in the compound database and obtaining a reference appearance frequency of the reference atomic arrangement, a step of extracting an atomic arrangement from the structure of the compound and obtaining an appearance frequency of the atomic arrangement, and a step of evaluating the synthetic aptitude based on the number of bonds included in the atomic arrangement of the compound and the appearance frequency of the reference atomic arrangement corresponding to the atomic arrangement; a program to execute the method; and a device to execute the method.

Method for evaluating synthetic aptitude of compound, program for evaluating synthetic aptitude of compound, and device for evaluating synthetic aptitude of compound

Provided are a method for searching for a molecular stable structure, a program for searching for a molecular stable structure, and a device for searching for a molecular stable structure, which are capable of acquiring a stable structure and various locally stable structures from a structural formula of a compound in a short time and with high accuracy. A three-dimensional structure is generated from the structural formula of the compound, and a locally stable structure is obtained from the three-dimensional structure. A one-dimensional or multidimensional energy distribution function for one or a plurality of internal coordinates and a probability distribution function of increasing a probability of low-energy internal coordinates are calculated from internal coordinates and an energy value of the locally stable structure. The method for searching for a molecular stable structure repeats the following processes: generating a three-dimensional structure based on the calculated probability distribution function; acquiring a locally stable structure; reflecting internal coordinates and an energy value of the obtained locally stable structure on the energy distribution function and the probability distribution function; and acquiring the locally stable structure, thereby obtaining a plurality of the locally stable structures and a structure with lowest energy. The program and the device for searching for a molecular stable structure execute the method.

Method for searching for molecular stable structure, program for searching for molecular stable structure, and device for searching for molecular stable structure

A resin of the present disclosure includes a resin and a compound represented by General Formula I below. 

Resin composition, film, polarizing plate protective film, polarizing plate, liquid crystal display device, and bis type alicyclic cardo phenol compound

Growing community of inventors

Kanagawa-ken, Japan

Jun Nakabayashi