Tetrahedron Computer Methodology最新文献

Use of molecular fields to compare series of potentially bioactive molecules designed by scientists or by computer 利用分子场来比较一系列由科学家或计算机设计的具有潜在生物活性的分子

Tetrahedron Computer Methodology Pub Date : 1990-01-01 Epub Date: 2004-10-01 DOI: 10.1016/0898-5529(90)90170-D

C.Thomas Lin, Patricia A. Pavlik, Yvonne C. Martin

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引用次数: 10

An alternative method for the alignment of molecular structures: Maximizing electrostatic and steric overlap 分子结构排列的另一种方法:最大化静电和空间重叠

Tetrahedron Computer Methodology Pub Date : 1990-01-01 Epub Date: 2004-10-01 DOI: 10.1016/0898-5529(90)90162-2

Simon K. Kearsley , Graham M. Smith

引用次数: 230

Three-dimensional pharmacophoric pattern search using COMPASS: Nootropic agents 利用COMPASS进行三维药效模式搜索:促智药物

Tetrahedron Computer Methodology Pub Date : 1990-01-01 Epub Date: 2004-08-27 DOI: 10.1016/0898-5529(90)90118-R

Yoshima Takahasi ∗, Toshio Akagi, Shin-ichi Sasaki

{"title":"Three-dimensional pharmacophoric pattern search using COMPASS: Nootropic agents","authors":"Yoshima Takahasi ∗, Toshio Akagi, Shin-ichi Sasaki","doi":"10.1016/0898-5529(90)90118-R","DOIUrl":"10.1016/0898-5529(90)90118-R","url":null,"abstract":"<div><p>This paper illustrates applicability of the COMPASS (Common Geometrical Pattern Search System) developed in our previous work for the analysis of the three-dimensional common structural features of drug molecules referred to as a pharmacophoric pattern. The three-dimensional common structural features of nootropics agents (rolziracetam, aniracetam and a tripeptide of Pro-Ala-Gly which is a vasopressin C-terminal analogue) have been examined using the system. Conformational analysis of the peptide was carried out in an exhaustive manner using the ECEPP/2 program, resulting in 232 stable conformations within 5 kcal/mol above the global energy minimum. Common geometrical pattern search between each of the conformers and rolziracetam, a rigid molecule, was performed with COMPASS. Seven different types of common geometrical patterns involving five constituent atoms were obtained with the consideration of their electronic environments. The resulting geometrical features were compared with those of an alternative COMPASS analysis between rolziracetam and aniracetam. The active conformation of the peptide and the pharmacophoric patterns of the present molecules are discussed, and the usefulness of our system for such work is also described.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 1","pages":"Pages 27-35"},"PeriodicalIF":0.0,"publicationDate":"1990-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(90)90118-R","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77072973","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: 6

A language for acyclic groups 一种用于无环组的语言

Tetrahedron Computer Methodology Pub Date : 1990-01-01 Epub Date: 2004-08-27 DOI: 10.1016/0898-5529(90)90105-H

Berthold J. Maier

引用次数: 0

Machine learning of generic reactions: 2. toward an advanced computer representation of chemical reactions 通用反应的机器学习:用先进的计算机来表示化学反应

Tetrahedron Computer Methodology Pub Date : 1990-01-01 Epub Date: 2004-11-11 DOI: 10.1016/0898-5529(90)90060-L

Philippe Jauffret ∗, Christian Tonnelier, Thierry Hanser, Gérard Kaufmann, Robert Wolff

引用次数: 9

DOCKing ligands into receptors: The test case of α-chymotrypsin 配体与受体对接:α-凝乳胰蛋白酶的试验案例

Tetrahedron Computer Methodology Pub Date : 1990-01-01 Epub Date: 2004-10-01 DOI: 10.1016/0898-5529(90)90169-9

Kent D. Stewart, James A. Bentley, Michael Cory

引用次数: 13

MSnet: A Neural Network which Classifies Mass Spectra 一个分类质谱的神经网络

Tetrahedron Computer Methodology Pub Date : 1990-01-01 Epub Date: 2005-01-10 DOI: 10.1016/0898-5529(90)90053-B

Bo Curry , David E. Rumelhart

引用次数: 104

Branched trees and coherence transfer pathways in multi-dimensional NMR spectroscopy: Use of the HBA algorithm to predict spectra 多维核磁共振光谱中的分支树和相干传递路径:使用HBA算法预测光谱

Tetrahedron Computer Methodology Pub Date : 1990-01-01 Epub Date: 2004-11-11 DOI: 10.1016/0898-5529(90)90072-G

Xu Jun, B.N. Gray, L.R. Brown ∗

引用次数: 1

Comparative molecular field analysis (CoMFA). 2. Toward its use with 3D-structural databases 比较分子场分析(CoMFA)。2. 将其用于3d结构数据库

Tetrahedron Computer Methodology Pub Date : 1990-01-01 Epub Date: 2004-08-27 DOI: 10.1016/0898-5529(90)90120-W

Matthew Clark, Richard D. Cramer III ∗, Dumont M. Jones, David E. Patterson, Perry E. Simeroth

引用次数: 164

A very fast program for ESR spectrum simulation 一个非常快速的ESR频谱模拟程序

Tetrahedron Computer Methodology Pub Date : 1990-01-01 Epub Date: 2004-08-27 DOI: 10.1016/0898-5529(90)90112-L

Bruno Bienfait

引用次数: 0