Kazuya Nakao

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We previously reported a classical quantitative structure-activity relationship (QSAR) equation for permeability coefficients (P(app-pampa)) by parallel artificial membrane permeation assay (PAMPA) of structurally diverse compounds with simple physicochemical parameters, hydrophobicity at a particular pH (logP(oct) and |pK(a)-pH|), hydrogen-accepting(More)
To evaluate the absorption of drugs with diverse structures across a membrane via the transcellular route, their permeability was measured using the parallel artificial membrane permeation assay (PAMPA). The permeability coefficients obtained by PAMPA were analyzed using a classical quantitative structure-activity relationship (QSAR) approach with simple(More)
The parallel artificial membrane permeation assay (PAMPA) was developed as a model for the prediction of transcellular permeation in the process of drug absorption. Our research group has measured the PAMPA permeability of peptide-related compounds, diverse drugs, and agrochemicals. This work led to a classical quantitative structure-activity relationship(More)
The parallel artificial membrane permeation assay (PAMPA) was developed as a model for the prediction of transcellular permeation in the process of drug absorption. In our previous report, it was revealed that PAMPA permeability is governed by log P, pK (a), and the hydrogen-bonding ability of compounds. In order to construct a new filtering method for(More)
Two virtual screening strategies, "query by bagging" (QBag) and "query by bagging with descriptor-sampling" (QBagDS), based on active learning were devised. The QBag strategy generates multiple structure-activity relationship rules by bagging and selects compounds to improve the rules. To find many structurally diverse hits, the QBagDS strategy generates(More)
We propose and evaluate an all-optical 2-bit header recognition and packet switching method using two 1.55-µm polarization bistable vertical-cavity surface-emitting lasers (VCSELs) and three optical switches. Polarization bistable VCSELs acted as flip-flop devices by using AND-gate operations of the header and set pulses, together with the reset pulses.(More)
In drug screening, active compounds (actives) bound to targets are found in large collections of compounds. Typically, between several hundred thousand to a million compounds are examined. It is highly expensive to test all compounds in random (Random), therefore limited biochemical tests are performed in searching for actives. Consequently, chemists start(More)
The bioconcentration factor (BCF) is an important ecotoxicological parameter that describes the accumulation of chemicals in organisms. As many studies have reported, logBCF has good correlation with the logarithm of the 1-octanol/water partition coefficient, logP(oct), for chemicals that have logP(oct) values below about 6 and are not significantly(More)
A series of porphyrin–fullerene linked molecules has been synthesized to evaluate the effects of substituents and molecular structures on their charge-separation yield and the lifetime of a final charge-separated state in various hydrophilic environments. The selected high-performance molecule effectively achieved depolarization in a plasma cell membrane by(More)