摘要:

AbstractQSAR between anesthetic activity, toxicity, and a multi‐variate set of structural descriptors for a series of halogenated ethyl methyl ethers were analysed by the method of partial least squares in latent variables (PLS). A two dimensional model resulted describing 86% of the variance in anesthetic activity. A three dimensional model describes 87% of the variance in toxicity. A grouping of anesthetics according to their type of side effects was indicated by the data analysi

ISSN:0931-8771    

DOI:10.1002/qsar.19850040102

出版商:WILEY‐VCH Verlag    

年代:1985

数据来源: WILEY

摘要:

AbstractThe13C‐NMR chemical shift δH of the α‐carbon in amino‐acids is proposed as a new parameter for QSAR studies of biologically active oligopeptides. δH which is known for common amino‐acids, is mainly a measure of the electronic shielding of the α‐carbon. In the aliphatic series, it is computable by empirical rules and very sensitive to β‐branching.In this study, δH is shown to describe accurately as a single continuous parameter the variations of the biological activity of angiotensin II, when the residue in its pos

ISSN:0931-8771    

DOI:10.1002/qsar.19850040103

出版商:WILEY‐VCH Verlag    

年代:1985

数据来源: WILEY

摘要:

AbstractTopological pharmacophores are two‐dimensional substructural patterns characteristic of compounds possessing a desired biological property (e.g., high activity) while absent from compounds devoid of this property. Two new methods for the evaluation of such pharmacophores, LOGANA and LOCON, are presented which are both designed in such a way that full use can be made of the data handling capacity of computers while maintaining an optimal impact of the professional skill and experience of medicinal chemists with no special mathematical knowledge required. Both methods are based on the stepwise combination of substructural descriptors by means of the logical operations “and”, “or” and “not”. No assumptions about additivity of effects, linear models or the validity of certain statistical formalisms are necessary. While LOGANA deals with biological data in the form of classifications LOCON can be applied to activity data on a continuous scale. The advantages and limitations of the two methods

ISSN:0931-8771    

DOI:10.1002/qsar.19850040104

出版商:WILEY‐VCH Verlag    

年代:1985

数据来源: WILEY

摘要:

AbstractTwenty‐one 2‐substituted benzimidazoles and two naphtho‐[2,3‐d]‐imidazoles were evaluated for theirin vitroability to displace the dihydrosafrole metabolite from its complex with microsomal cytochrome P‐450. Several proved to be extremely effective displacers, the most active being 2‐(2′,3′‐dichloro‐phenoxy)methylbenzimidazole. Quantitative structure‐activity analyses (QSAR) using the descriptors log P (partition coefficient) and MR2(molar refractivity) established that up to eighty‐eight percent of the variance in the displacement data could be accounted for in terms of the MR2of the 2‐substituent of the benzimidazole ring. Other QSAR analyses involving molecular connectivity indices (χ) supported the assertion that steric parameters are of primary importance

ISSN:0931-8771    

DOI:10.1002/qsar.19850040105

出版商:WILEY‐VCH Verlag    

年代:1985

数据来源: WILEY

摘要:

AbstractMolecular Orbital (MO) indices were computed (CNDO/2) for three series of sulfonamide carbonic anhydrase inhibitors, in their neutral and anionic forms.Linear regression analyses between the calculated indices and both physico‐chemical and enzyme inhibition data provide good correlations which enable us to test the predictive and diagnostic aspects of the quantitative structure‐activity relationships employing quantum chemical indices.In particular:a)The molecular size affects the inhibitory power among the different sulfonamide derivatives (aliphatic, arylic and bridged diarylic) but not significantly within each molecular series;b)the MO indices are good predictors of the various experimental molecular properties and suggest that the less electron‐rich the sulfamoyl group is, the more favoured are both the hydrophobic and hydrophilic steps leading to enzyme inhib

ISSN:0931-8771    

DOI:10.1002/qsar.19850040106

出版商:WILEY‐VCH Verlag    

年代:1985

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19850040107

出版商:WILEY‐VCH Verlag    

年代:1985

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19850040108

出版商:WILEY‐VCH Verlag    

年代:1985

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19850040101

出版商:WILEY‐VCH Verlag    

年代:1985

数据来源: WILEY