Tetrahedron Computer Methodology最新文献

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 DOI: 10.1016/0898-5529(90)90169-9

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

引用次数: 13

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 DOI: 10.1016/0898-5529(90)90170-D

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

{"title":"Use of molecular fields to compare series of potentially bioactive molecules designed by scientists or by computer","authors":"C.Thomas Lin, Patricia A. Pavlik, Yvonne C. Martin","doi":"10.1016/0898-5529(90)90170-D","DOIUrl":"10.1016/0898-5529(90)90170-D","url":null,"abstract":"<div><p>Without 3D information on the structure of the target biomolecule, the rational design of bioactive compounds from 3D properties is based on structure-activity relationships. The design of the series of compounds tested will determine the amount of information gained. We compared a series of chemist-designed D2 agonists with a series designed by the computer by 3D searching and automated structure transformation. We described shape by the steric energies calculated on a 2Å lattice surrounding the molecules as is done in the Comparative Molecular Field Analysis Method. To select the series of computer-designed compounds from the total of 554, we used a cluster analysis based on the 25 highest principal components of the steric fields. Compared to the chemist-designed series, this series shows a larger variation in steric properties and has less correlation between steric properties. It explores all space explored by the former series. The mean and range of the forecast D1 and D2 dopaminergic receptor-binding affinities for the two series are not different. We conclude that multivariate statistical methods based on steric potential energy fields can be used to select the best possible series of molecules for a CoMFA analysis of shape properties. These methods also reduce a large set of suggested molecules to one that is reasonable to synthesize.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":null,"pages":null},"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)90170-D","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75935604","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: 10

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

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

Berthold J. Maier

引用次数: 0

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 DOI: 10.1016/0898-5529(90)90118-R

Yoshima Takahasi ∗, Toshio Akagi, Shin-ichi Sasaki

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引用次数: 6

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 DOI: 10.1016/0898-5529(90)90072-G

Xu Jun, B.N. Gray, L.R. Brown ∗

引用次数: 1

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 DOI: 10.1016/0898-5529(90)90060-L

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

引用次数: 9

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 DOI: 10.1016/0898-5529(90)90162-2

Simon K. Kearsley , Graham M. Smith

引用次数: 230

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 DOI: 10.1016/0898-5529(90)90053-B

Bo Curry , David E. Rumelhart

引用次数: 104

Numerical modeling of chemical reaction mechanisms 化学反应机理的数值模拟

Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI: 10.1016/0898-5529(90)90073-H

M.R. Whitbeck

引用次数: 4

COMPASS program: Combination of empirical rules and combinatorial methods for planning of organic synthesis COMPASS程序:结合经验法则和组合方法进行有机合成规划

Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI: 10.1016/0898-5529(90)90069-K

Ekaterina V. Gordeeva, Dmitri E. Lushnikov, Nikolai S. Zefirov ∗

引用次数: 6