ISSN:0931-8771    

DOI:10.1002/qsar.19860050302

出版商:WILEY‐VCH Verlag    

年代:1986

数据来源: WILEY

摘要:

AbstractA thorough investigation on the dependence of distribution coefficients of acidic drugs on pH and pKavalues has been carried out. The results give evidence that the Henderson‐Hasselbach equation is an idealization and only an approximation for real systems.It is shown that a multiparametric curve‐fitting technique may constitute a useful alternative to the previously reported methods to describe the hydrophilic/lipophilic pH‐profiles of ionogenic substances. Calculated values at any given pH value are in very good agreement with the experimental partition (log P) and distribution coefficients determined by shake‐flask method and reversed‐phase high performance liquid chrom

ISSN:0931-8771    

DOI:10.1002/qsar.19860050303

出版商:WILEY‐VCH Verlag    

年代:1986

数据来源: WILEY

摘要:

AbstractTwo empirically‐modified first order molecular connectivity indices, which reflect either the larger covalent radius of silicon compared to carbon or the longer silicon‐carbon bond length compared to the carbon‐carbon bond length, were calculated for 115 alkylsilanes. The correlation of molar refraction with these empirically‐modified first order molecular connectivity indices was found to be excellent. It is shown that these empirically‐modified molecular connectivity indices give a significantly more satisfactory prediction of molar refraction for a mixed set of alkanes and alkylsilanes than does the simple first order molecular connectivity index or the first order molecular connectivity index derived from molar refrac

ISSN:0931-8771    

DOI:10.1002/qsar.19860050304

出版商:WILEY‐VCH Verlag    

年代:1986

数据来源: WILEY

摘要:

AbstractA conceptually and computationally integrated approach to pharmacophore model validation is discussed at length. It allows one, for the first time, to address the question of pharmacophore existence and assessment of its uniqueness in a rigorous and quantitative manner. The approach has been effectively applied to the analysis of seventeen structurally diverse potent inhibitors of angiotensin converting enzyme and the resultant pharmacophore greatly refines the previously suggested models.

ISSN:0931-8771    

DOI:10.1002/qsar.19860050305

出版商:WILEY‐VCH Verlag    

年代:1986

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19860050306

出版商:WILEY‐VCH Verlag    

年代:1986

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19860050301

出版商:WILEY‐VCH Verlag    

年代:1986

数据来源: WILEY