Zobrazeno 1 - 10
of 124
pro vyhledávání: '"IKUO, MORIGUCHI"'
Publikováno v:
Environmental Health Perspectives
Fuzzy adaptive least-squares (FALS), a pattern recognition method recently developed in our laboratory for correlating structure with activity rating, was used to generate quantitative structure-activity relationship (QSAR) models on the carcinogenic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bd9fe388b6813bd77fa0ca8adc757f97
https://doi.org/10.1289/ehp.96104s51051
https://doi.org/10.1289/ehp.96104s51051
Publikováno v:
Chemical and Pharmaceutical Bulletin. 43:717-721
It has been accepted that free energy differences between amino acids calculated using computer simulations are in good agreement with the corresponding experimental values. In recent years, however, Sharp et al. [Biochemistry, 30, 9686 (1991)] point
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f0d0948f8579586026e181c0a44a73c8
https://doi.org/10.1248/cpb.43.717
https://doi.org/10.1248/cpb.43.717
Publikováno v:
QSAR & Combinatorial Science. 13:144-147
The complex odor of (R)-ethyl citronellyl oxalate (ECO) was investigated based on its stable conformations. ECO, a flexible chain-type compound, mainly has a musk-like odor, but also has a rose-like odor. The rose-like odor recalls citronellol accord
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::77cd931a418041fa5dc12bb2975c8db4
https://doi.org/10.1002/qsar.19940130203
https://doi.org/10.1002/qsar.19940130203
Publikováno v:
Chemical and Pharmaceutical Bulletin. 42:937-940
The binding of carprofen (CP) to human serum albumin (HSA) and bovine serum albumin (BSA) was compared using equilibrium dialysis method. The affinity of CP for the primary binding site was BSA > HSA. However, the number of primary binding sites (n1)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8dddde60b946ffff473263a47ec76060
https://doi.org/10.1248/cpb.42.937
https://doi.org/10.1248/cpb.42.937
Publikováno v:
Biological and Pharmaceutical Bulletin. 17:686-690
The correlation of chemical structures with the volume of distribution of 373 miscellaneous medicinals was studied to construct an expert system for predicting the pharmacokinetic properties of organic chemicals. The compounds studied were classified
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::90182c14c611985fbd2a135deb61f9bf
https://doi.org/10.1248/bpb.17.686
https://doi.org/10.1248/bpb.17.686
Publikováno v:
Biochimica et Biophysica Acta (BBA) - Protein Structure and Molecular Enzymology. 1203:243-250
We performed molecular dynamics (MD)/free energy perturbation (FEP) calculations to reproduce the experimental free energy difference of denaturation for staphylococcal nuclease mutant Met32--Ala (M32A) and to predict the stability of the mutant Met3
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ab6f604fd40d1a42962869d143d3d2d
https://doi.org/10.1016/0167-4838(93)90090-e
https://doi.org/10.1016/0167-4838(93)90090-e
Publikováno v:
Helvetica Chimica Acta. 76:2279-2287
The odor of (3S)-3,7-dimethyloctanal, a chain-type odorant, has some resemblance to that of ethyl (1 R, 6S)-2,2,6-trimethylcyclohexane-1-carboxylate, a ring-type odorant. We investigated the ring-like conformers of (3S)-3,7-dimethyloctanal. Two appro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0bb82c25709ea02f0582dcda30aa660f
https://doi.org/10.1002/hlca.19930760613
https://doi.org/10.1002/hlca.19930760613
Publikováno v:
The Journal of Physical Chemistry. 97:4416-4420
An effective conformational search method, potential-scaling molecular dynamics, was described for molecular dynamics (MD) simulations using the explicit solvent water. MD simulations in solution generally yield more accurate results than simulations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7c9fa8a644816ac7255ec491eaeb80bf
https://doi.org/10.1021/j100119a028
https://doi.org/10.1021/j100119a028
Autor:
Katsuo Hatayama, Katsuharu Tsuchida, Toshihisa Ogawa, Yutaka Kawashima, Miyuki Kato, Ikuo Moriguchi, Shuichi Hirono, Atsuro Nakazato
Publikováno v:
Chemical and Pharmaceutical Bulletin. 41:1060-1065
1,4-Dihydropyridine derivatives having two nitrooxyalkyl moieties as esters at the 3 and 5 positions possess antihypertensive activity. To understand how substituents affect the biological activity, the quantitative structure-activity relationship (Q
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16be95c29241d10a5ebddeb3190b0b95
https://doi.org/10.1248/cpb.41.1060
https://doi.org/10.1248/cpb.41.1060
Publikováno v:
Environmental Toxicology and Chemistry. 11:953-959
A quantitative structure-activity relationship (QSAR) model for the prediction of aquatic toxicity of organic chemicals was formulated. Toxicity data of 394 compounds with a wide variety of structures were collected from a data base and other literat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::51a2d4062ae38de4078f523b6d4fcada
https://doi.org/10.1002/etc.5620110708
https://doi.org/10.1002/etc.5620110708