Quantitative Structure-activity Relationships最新文献_第8页

QSAR for Cycloaliphatic Alcohols with Qualitatively Defined Sandalwood Odour Characteristics 具有定性檀香气味特征的环脂肪族醇的QSAR

Quantitative Structure-activity Relationships Pub Date : 1999-07-01 DOI: 10.1002/(SICI)1521-3838(199907)18:3<253::AID-QSAR253>3.0.CO;2-S

D. Hădărugă, S. Muresan, C. Bologa, A. Chiriac, Z. Simon, Luciana Cofar, G. Náray‐Szabó

{"title":"QSAR for Cycloaliphatic Alcohols with Qualitatively Defined Sandalwood Odour Characteristics","authors":"D. Hădărugă, S. Muresan, C. Bologa, A. Chiriac, Z. Simon, Luciana Cofar, G. Náray‐Szabó","doi":"10.1002/(SICI)1521-3838(199907)18:3<253::AID-QSAR253>3.0.CO;2-S","DOIUrl":"https://doi.org/10.1002/(SICI)1521-3838(199907)18:3<253::AID-QSAR253>3.0.CO;2-S","url":null,"abstract":"QSAR’s are set up for a series of up to 53 cycloaliphatic alcohols with qualitatively defined sandalwood odour characteristics: i-inactive, w-weak, s-strong, and vs-very strong. ‘‘Central’’ values (0, 1, 2, and 3) were attached to these qualitative characteristics, as well as intervals ( 2.5). The superposition procedure of the MTD method was used to define the probable active conformation. Conformational energies and log Poct values were also calculated using HyperChem2 and Chemicalc-2. A correlational equations were set up using d, D and D 2 ‐with da 1 for OH groups in favourable position and D‐the distance between the gravity centre of the hydrophobic moiety and the osmophoric OH-group. The MTD method was used only for a series of Na 15 rigid molecules, because a too large number of vertices for the whole series appear. Eighter central values or intervals were used as biologic activities. The d, D and D 2 ‐ equations set up for Na 31 molecules allow a good classification of the training set and also of the rest of molecules, considered as test set. An osmophoric receptor with a hydrophylic part (2 or 3 OH-groups) and a relatively large hydrophobic pocket is suggested, which produces also some steric misfit with regard to these molecules.","PeriodicalId":20818,"journal":{"name":"Quantitative Structure-activity Relationships","volume":"35 1","pages":"253-261"},"PeriodicalIF":0.0,"publicationDate":"1999-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85291699","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: 8

Effect of Parameter Variations on the Effectiveness of HQSAR Analyses 参数变化对HQSAR分析有效性的影响

Quantitative Structure-activity Relationships Pub Date : 1999-07-01 DOI: 10.1002/(SICI)1521-3838(199907)18:3<245::AID-QSAR245>3.0.CO;2-O

Michael Seel, D. Turner, P. Willett

引用次数: 35

Embedded Cluster Modelling - a Novel Method for Analysing Embedded Data Sets. 嵌入式聚类建模——一种分析嵌入式数据集的新方法。

Quantitative Structure-activity Relationships Pub Date : 1999-07-01 DOI: 10.1002/(SICI)1521-3838(199907)18:3<229::AID-QSAR229>3.0.CO;2-G

Andrew Paul Worth, M. Cronin

引用次数: 16

New developments in a hazard identification algorithm for hormone receptor ligands 激素受体配体危险识别算法的新进展

Quantitative Structure-activity Relationships Pub Date : 1999-06-01 DOI: 10.1002/(SICI)1521-3838(199906)18:2<139::AID-QSAR139>3.0.CO;2-K

O. Mekenyan, N. Nikolova, S. Karabunarliev, S. Bradbury, G. Ankley, Bjorn Hansen

{"title":"New developments in a hazard identification algorithm for hormone receptor ligands","authors":"O. Mekenyan, N. Nikolova, S. Karabunarliev, S. Bradbury, G. Ankley, Bjorn Hansen","doi":"10.1002/(SICI)1521-3838(199906)18:2<139::AID-QSAR139>3.0.CO;2-K","DOIUrl":"https://doi.org/10.1002/(SICI)1521-3838(199906)18:2<139::AID-QSAR139>3.0.CO;2-K","url":null,"abstract":"Recently we described the Common REactivity PAttern (COREPA) technique to screen data sets of diverse structures for their ability to serve as ligands for steroid hormone receptors [1]. The approach identifies and quantifies similar global and local stereoelectronic characteristics associated with active ligands through a comparison of energeticallyreasonable conformer distributions for selected descriptors. For each stereoelectronic descriptor selected, discrete conformer distributions from a training set of ligands are evaluated and parameter ranges common for conformers from all the chemicals in the training set are identified. The use of discrete partitions of parameter ranges to define common reactivity patterns can, however, influence the outcome of the algorithm. To address this limitation, the original method has been extended by approximating continuous conformer distributions as probability distributions. The COREPA-Continuous (COREPA-C) algorithm assesses the common reactivity pattern of biologicallysimilar molecules in terms of a product of probability distributions, rather than a collection of common population ranges determined by examination of discrete partitions of a distribution. To illustrate the algorithm, common reactivity patterns based on interatomic distance and charge on heteroatoms were developed and evaluated using a set of 28 androgen receptor ligands. Notable attributes of the COREPA-C algorithm include flexibility in establishing stereoelectronic descriptor criteria for identifying active and nonactive compounds and the ability to quantify threedimensional chemical similarity without the need to predetermine a toxicophore or align compounds(s) to a lead ligand.","PeriodicalId":20818,"journal":{"name":"Quantitative Structure-activity Relationships","volume":"162 1 1","pages":"139-153"},"PeriodicalIF":0.0,"publicationDate":"1999-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83835602","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: 37

Quantitative structure‐activity relationship studies of RAR α, β, γ retinoid agonists RAR α， β， γ类维甲酸激动剂的定量构效关系研究

Quantitative Structure-activity Relationships Pub Date : 1999-06-01 DOI: 10.1002/(SICI)1521-3838(199906)18:2<107::AID-QSAR107>3.0.CO;2-3

D. Douguet, E. Thoreau, G. Grassy

{"title":"Quantitative structure‐activity relationship studies of RAR α, β, γ retinoid agonists","authors":"D. Douguet, E. Thoreau, G. Grassy","doi":"10.1002/(SICI)1521-3838(199906)18:2<107::AID-QSAR107>3.0.CO;2-3","DOIUrl":"https://doi.org/10.1002/(SICI)1521-3838(199906)18:2<107::AID-QSAR107>3.0.CO;2-3","url":null,"abstract":"Structure-Activity Relationships have been established for 140 synthetic retinoid agonists. Retinoids, natural and synthetic analogues of vitamin A, are activating ligands for Retinoic Acid Receptors (RAR α, β and γ), members of the nuclear receptor superfamily. A QSAR study provides information on the type of intermolecular and intramolecular interactions the active molecules are exposed to during the course of their interaction with the receptor. Retinoid structures were modelled both by molecular and quantum mechanics and were submitted to a preliminary conformational analysis based on molecular dynamics. Linear and non-linear multivariate analyses were performed, revealing the principal electronic and structural characteristics leading to good affinity for each RAR subtype. Distinct structural features were found for each subtype: this is in agreement with the fact that the selectivity of the RAR subtypes results from the change of amino acids in the ligand cavity. Indeed, these amino-acids induce subtle changes in terms of steric properties and specific interactions, thus engendering specificity. The predictive ability of these relationships has been validated using a large set of compounds which were not used to derive the model. The goal this of work was to detect relationships between structures and affinity for a broad range of retinoids in order that this model could be used in a more general manner, for example to impose constraints in database searching, or for use in automatic structure generation software.","PeriodicalId":20818,"journal":{"name":"Quantitative Structure-activity Relationships","volume":"13 1","pages":"107-123"},"PeriodicalIF":0.0,"publicationDate":"1999-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90112548","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: 9

A 3D QSAR ANALYSIS OF IN VITRO BINDING AFFINITY AND SELECTIVITY OF 3-ISOXAZOLYLSULFONYLAMINOTHIOPHENES AS ENDOTHELIN RECEPTOR ANTAGONISTS 内皮素受体拮抗剂3-异恶唑基磺酰氨基噻吩的体外结合亲和力和选择性的3d qsar分析

Quantitative Structure-activity Relationships Pub Date : 1999-06-01 DOI: 10.1002/(SICI)1521-3838(199906)18:2<124::AID-QSAR124>3.0.CO;2-7

Qi Chen, Chengde Wu, David S. Maxwell, G. Krudy, R. Dixon, Tony J. You

引用次数: 2

COMPUTER MODELING OF THE RATE OF GLYCINE CONJUGATION OF SOME BENZOIC ACID DERIVATIVES : A QSAR STUDY 某些苯甲酸衍生物甘氨酸共轭速率的计算机模拟:qsar研究

Quantitative Structure-activity Relationships Pub Date : 1999-06-01 DOI: 10.1002/(SICI)1521-3838(199906)18:2<134::AID-QSAR134>3.0.CO;2-3

M. Jalali-Heravi, F. Parastar

引用次数: 2

A Simple Inter‐Class Distance Parameter for Predictive SAR/QSAR Models 预测SAR/QSAR模型的简单类间距离参数

Quantitative Structure-activity Relationships Pub Date : 1999-01-01 DOI: 10.1002/(SICI)1521-3838(199901)18:1<11::AID-QSAR11>3.0.CO;2-H

H. Claycamp, N. Sussman

引用次数: 3

Search for New Antihistaminic Compounds by Molecular Connectivity 通过分子连通性寻找新的抗组胺化合物

Quantitative Structure-activity Relationships Pub Date : 1999-01-01 DOI: 10.1002/(SICI)1521-3838(199901)18:1<35::AID-QSAR35>3.0.CO;2-Q

E. Casabán-Ros, G. Antón-Fos, J. Gálvez, M. J. Duart, R. Garcia-domenech

引用次数: 17

Computer Aided Predicting the Biological Activity Spectra and Experimental Testing of New Thiazole Derivatives 新型噻唑衍生物生物活性谱的计算机辅助预测与实验研究

Quantitative Structure-activity Relationships Pub Date : 1999-01-01 DOI: 10.1002/(SICI)1521-3838(199901)18:1<16::AID-QSAR16>3.0.CO;2-O

A. Geronikaki, V. Poroikov, D. Hadjipavlou-litina, D. Filimonov, A. Lagunin, R. Mgonzo

引用次数: 22