Quantitative Structure-activity Relationships最新文献_第7页

QSAR study of antimalarial activities and artemisinin-heme binding properties obtained from docking calculations. QSAR研究抗疟活性与青蒿素-血红素结合特性的对接计算。

Quantitative Structure-activity Relationships Pub Date : 2000-12-01 DOI: 10.1002/1521-3838(200012)19:5<475::AID-QSAR475>3.0.CO;2-3

Somsak Tonmunphean, V. Parasuk, S. Kokpol

引用次数: 24

Induced Correlations in the Use of Unbound/Intrinsic Pharmacokinetic Parameters in Quantitative Structure-Pharmacokinetic Relationships with Lipophilicity 非结合/固有药代动力学参数在定量结构-药代动力学与亲脂性关系中的诱导相关性

Quantitative Structure-activity Relationships Pub Date : 2000-12-01 DOI: 10.1002/1521-3838(200012)19:6<574::AID-QSAR574>3.0.CO;2-2

A. Davis, D. Salt, P. Webborn

引用次数: 2

Narcosis and chemical reactivity QSARs for acute fish toxicity 鱼类急性中毒的麻醉和化学反应性qsar

Quantitative Structure-activity Relationships Pub Date : 2000-12-01 DOI: 10.1002/1521-3838(200012)19:6<547::AID-QSAR547>3.0.CO;2-2

A. Freidig, J. Hermens

{"title":"Narcosis and chemical reactivity QSARs for acute fish toxicity","authors":"A. Freidig, J. Hermens","doi":"10.1002/1521-3838(200012)19:6<547::AID-QSAR547>3.0.CO;2-2","DOIUrl":"https://doi.org/10.1002/1521-3838(200012)19:6<547::AID-QSAR547>3.0.CO;2-2","url":null,"abstract":"Quantitative structure activity relationships (QSAR) that describe the acute fish toxicity have been published for many different groups of reactive organic chemicals. The structural similarity of chemicals within such groups, suggests that they share a common mode of action (MOA) which is based on their common chemical reactivity. Often, however, a descriptor for this reactivity alone can not explain the observed toxicity satisfactory but addition of a hydrophobicity parameter, like log KOW, is found to improve the relationship. In the present paper, an alternative strategy is proposed and tested with three different literature data sets. Instead of searching for better descriptors to establish a QSAR for the whole data set, the assumption that all compounds within the set act by the same MOA was critically reviewed. We tested the hypothesis that some of the compounds within the data sets acted by narcosis (general anesthesia), a second plausible mode of action in acute fish toxicity. Narcosis potency at observed lethal exposure levels was modeled with a baseline toxicity QSAR. The literature data sets were split in a narcosis and a reactive subset and for each of them a separate, one-parameter QSAR was established. For a set of OP-esters, nine out of 20 compounds were identified as possible narcotic compounds and their toxicity could be described with a narcosis QSAR. For the 11 compounds remaining in the reactive subset, a good correlation between acute toxicity and measured, in-vitro AChE inhibition rate was found (r2=0.68) which would have been overlooked if the whole data set was used. The use of two separate QSARs instead of one mixed QSAR was also tested for literature data sets of nitrobenzenes and α,β-unsaturated carboxylates. It was shown that for the description of toxicity data of all three groups of reactive compounds, a model which uses two separate modes of action was superior to a mixed model which uses a reactivity and a hydrophobicity parameter in a multiple linear regression.","PeriodicalId":20818,"journal":{"name":"Quantitative Structure-activity Relationships","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2000-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79433050","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 25

Discriminating Toxicant Classes by Mode of Action: 2. Physico‐Chemical Descriptors 根据作用方式区分毒物类别:地理物理化学描述符

Quantitative Structure-activity Relationships Pub Date : 2000-12-01 DOI: 10.1002/1521-3838(200012)19:6<581::AID-QSAR581>3.0.CO;2-A

M. Nendza, Martin Müller

{"title":"Discriminating Toxicant Classes by Mode of Action: 2. Physico‐Chemical Descriptors","authors":"M. Nendza, Martin Müller","doi":"10.1002/1521-3838(200012)19:6<581::AID-QSAR581>3.0.CO;2-A","DOIUrl":"https://doi.org/10.1002/1521-3838(200012)19:6<581::AID-QSAR581>3.0.CO;2-A","url":null,"abstract":"Environmental contaminants with common mode of toxic action (MOA) are generally expected to have similar structures and/or physico-chemical properties. Calculated descriptors of lipophilic, electronic and steric properties were used to cluster 115 test chemicals by MOA into nine different toxicant classes (non-polar non-specific toxicants, polar non-specific toxicants, uncouplers of oxidative phosphorylation, inhibitors of photosynthesis, inhibitors of acetylcholinesterase, inhibitors of respiration, thiol-alkylating agents, reactives (irritants), estrogenic compounds). Stepwise discriminant analysis of the test chemicals resulted in 89.6% correct classifications into the MOA classes. The final model uses 10 significant variables (log KOW, eHOMO, V+, QAV, HMAX+, MR, MW, DEFF, SASA, SAVOL). PLS discriminant analysis of the same data set resulted in a three-component model with r=0.89; the variables with the highest discriminatory power are log KOW, HMAX+, DEFF and QAV. Each MOA class reveals a characteristic profile in physico-chemical properties. Deviations relative to non-specific baseline toxicants are specific for each MOA class and reflect the structural dependences of the rate-limiting interactions that are causing the respective toxicities (functional similarity). By combining physiological and chemical knowledge about underlying processes, it is possible to indicate descriptor-based discrimination criteria by MOA as an essential prerequisite for rational selection and application of process-related QSARS for predictive purposes.","PeriodicalId":20818,"journal":{"name":"Quantitative Structure-activity Relationships","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2000-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90568061","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 47

Induced Fit—The Key for Understanding LSD Activity? A 4D‐QSAR Study on the 5‐HT2A Receptor System 诱导契合——理解LSD活性的关键?5‐HT2A受体系统的4D‐QSAR研究

Quantitative Structure-activity Relationships Pub Date : 2000-12-01 DOI: 10.1002/1521-3838(200012)19:6<565::AID-QSAR565>3.0.CO;2-2

D. Streich, Margareta Neuburger‐Zehnder, A. Vedani

引用次数: 7

The Electron‐Conformational Approach to QSAR Study in Series of Benzodiazepine Derivatives 苯二氮卓类衍生物QSAR研究的电子构象方法

Quantitative Structure-activity Relationships Pub Date : 2000-12-01 DOI: 10.1002/1521-3838(200012)19:5<443::AID-QSAR443>3.0.CO;2-N

Y. Chumakov, A. Terletskaya, A. Dimoglo, S. Andronati

引用次数: 2

Why Static Molecular Parameters Cannot Characterize the Free Radical Scavenging Activity of Phenolic Antioxidants 为什么静态分子参数不能表征酚类抗氧化剂的自由基清除活性

Quantitative Structure-activity Relationships Pub Date : 2000-10-01 DOI: 10.1002/1521-3838(200010)19:4<375::AID-QSAR375>3.0.CO;2-E

Hong-yu Zhang, You-min Sun, Gui-Qiu Zhang, Dezhan Chen

引用次数: 21

Exploring the Potential for Allergic Contact Dermatitisvia Computed Heats of Reaction of Haptens with Protein End-groups Heats of Reaction of Haptens with Protein End-groups by Computation 半抗原与蛋白质端基的计算反应热探讨过敏性接触性皮炎的可能性

Quantitative Structure-activity Relationships Pub Date : 2000-10-01 DOI: 10.1002/1521-3838(200010)19:4<356::AID-QSAR356>3.0.CO;2-I

P. S. Magee

引用次数: 11

GIFI‐PLS: Modeling of Non‐Linearities and Discontinuities in QSAR GIFI‐PLS: QSAR中的非线性和不连续性建模

Quantitative Structure-activity Relationships Pub Date : 2000-10-01 DOI: 10.1002/1521-3838(200010)19:4<345::AID-QSAR345>3.0.CO;2-Q

L. Eriksson, E. Johansson, F. Lindgren, S. Wold

引用次数: 22

Quantitative Estimation of Drug Absorption in Humans for Passively Transported Compounds on the Basis of Their Physico‐chemical Parameters 基于被动转运化合物物理化学参数的人体药物吸收定量估计

Quantitative Structure-activity Relationships Pub Date : 2000-10-01 DOI: 10.1002/1521-3838(200010)19:4<366::AID-QSAR366>3.0.CO;2-E

O. Raevsky, V. Fetisov, E. P. Trepalina, J. McFarland, K. Schaper

引用次数: 72