Shunji Matsumoto

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Traditional drug discovery starts by experimentally screening chemical libraries to find hit compounds that bind to protein targets, modulating their activity. Subsequent rounds of iterative chemical derivitization and rescreening are conducted to enhance the potency, selectivity, and pharmacological properties of hit compounds. Although computational(More)
Several Caucasian studies and one Japanese study have observed associations between human leukocyte antigen (HLA) class I specificities, including A24 (9) and A26 (10) and schizophrenia. Most of those studies were conducted in 1970s and early 1980s, when the typing technique of HLA was not adequately reliable. Also, an operational diagnostic system was not(More)
The computational structure-based drug design (SBDD) mainly aims at generating or discovering new chemical compounds with sufficiently large binding free energy. In any de novo drug design methods and virtual screening methods, drug candidates are selected by approximately evaluating the binding free energy (or the binding affinity). This approximate(More)
ES's (Expert Systems) are being developed by an increasing number of organizations, and more people are interested in this new technology. While knowledge representation and A I tools are discussed among A I enthusiasts, the notion of an ES building methodology still seems to be widely considered as an artistic endeavour. To a certain extent, this is true,(More)
The Guidelines for Management of Deep-seated Mycoses 2007 recommend the use of micafungin as a first-line agent for the treatment of candidemia. On the package insert, the recommended dose of micafungin is 50 mg/d. However, the Guidelines recommend a micafungin dose of 100-150 mg/d. In the present study, we evaluated the relationship between the(More)
In this study, we propose a supercomputer-assisted drug design approach involving all-atom molecular dynamics (MD)-based binding free energy prediction after the traditional design/selection step. Because this prediction is more accurate than the empirical binding affinity scoring of the traditional approach, the compounds selected by the MD-based(More)
Pemetrexed, a folate metabolic antagonist, is considered to be effective against plural mesotheliomas, non-small cell lung cancer, and especially for non-squamous cell cancer. However, it has been reported to have adverse interactions with nonsteroid anti-inflammatory drugs(NSAIDs). In the present study, we compared the incidence of adverse events between(More)
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