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A PC program for calculation of dihedral angles from 1H NMR data 从1H NMR数据计算二面角的PC程序
Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI: 10.1016/0898-5529(90)90113-M
Carlos M. Cerda-García-Rojas, L.Gerardo Zepeda, Pedro Joseph-Nathan ∗
{"title":"A PC program for calculation of dihedral angles from 1H NMR data","authors":"Carlos M. Cerda-García-Rojas,&nbsp;L.Gerardo Zepeda,&nbsp;Pedro Joseph-Nathan ∗","doi":"10.1016/0898-5529(90)90113-M","DOIUrl":"10.1016/0898-5529(90)90113-M","url":null,"abstract":"<div><p>The program ALTONA, written in BASIC, calculates plots of H-C-C-H dihedral angles from proton-proton NMR vicinal coupling constants using an empirically generalized Karplus-type equation, which takes into account the electronegativity and the orientation of the substituents attached to the considered H-C-C-H fragment. Generation of a plot for the fragment results after introduction of the atomic symbols of the substituents (C, H, O, N, S, P, F, Cl, Br, and/or I) and their orientation (+ or −). ALTONA is compiled in Turbo BASIC for PC compatible computers and is included in the present paper as ALTONA.EXE on disk.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 2","pages":"Pages 113-118"},"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)90113-M","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83063778","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: 51
Introducing undergraduates to computer chemistry 向大学生介绍计算机化学
Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI: 10.1016/0898-5529(90)90108-K
W.Todd Wipke (Editor-in-Chief)
{"title":"Introducing undergraduates to computer chemistry","authors":"W.Todd Wipke (Editor-in-Chief)","doi":"10.1016/0898-5529(90)90108-K","DOIUrl":"10.1016/0898-5529(90)90108-K","url":null,"abstract":"","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 2","pages":"Page 61"},"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)90108-K","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88862565","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: 0
The Tetrahedron Computer Methodology Experiment 四面体计算机方法学实验
Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI: 10.1016/0898-5529(90)90153-Y
W.Todd Wipke (Editor-in-Chief)
{"title":"The Tetrahedron Computer Methodology Experiment","authors":"W.Todd Wipke (Editor-in-Chief)","doi":"10.1016/0898-5529(90)90153-Y","DOIUrl":"10.1016/0898-5529(90)90153-Y","url":null,"abstract":"","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 6","pages":"Pages 525-526"},"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)90153-Y","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86530365","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: 1
HMO Version 1.1: A Hückel molecular orbital program for the Macintosh HMO 1.1版:一个用于Macintosh的h<s:1> ckel分子轨道程序
Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI: 10.1016/0898-5529(90)90109-L
Allan Wissner
{"title":"HMO Version 1.1: A Hückel molecular orbital program for the Macintosh","authors":"Allan Wissner","doi":"10.1016/0898-5529(90)90109-L","DOIUrl":"10.1016/0898-5529(90)90109-L","url":null,"abstract":"<div><p>HMO version 1.1 performs Hückel molecular orbital calculations on the Macintosh computer for structures containing up to 100 atoms. The program is interactive and simply requires that the structure of the target molecule be drawn and the number of π electrons be specified. The program automatically constructs the secular determinant from the supplied structure and computes the eigenvectors and eigenvalues by the Jacobi diagonalisation method. The program can accommodate various heteroatoms in the calculation. The output of the program can be displayed in graphic and tabular form. The executable program is included on disk.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 2","pages":"Pages 63-71"},"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)90109-L","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86610578","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: 4
Machine learning of generic reactions: 1. Scope of the project; the GRAMS program 通用反应的机器学习:项目范围;GRAMS计划
Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI: 10.1016/0898-5529(90)90059-H
Philippe Jauffret ∗, Thierry Hanser, Christian Tonnelier, Gérard Kaufmann
{"title":"Machine learning of generic reactions: 1. Scope of the project; the GRAMS program","authors":"Philippe Jauffret ∗,&nbsp;Thierry Hanser,&nbsp;Christian Tonnelier,&nbsp;Gérard Kaufmann","doi":"10.1016/0898-5529(90)90059-H","DOIUrl":"10.1016/0898-5529(90)90059-H","url":null,"abstract":"<div><p>This paper sets the bases of a new project for machine learning of generic reactions, starting from examples described in the literature. This project aims at resolving the difficulty of building large and coherent knowledge bases for Computer-Assisted Design of Organic Synthesis (CADOS) programs. Among the different steps involved in the generic reaction learning process, our present work studies the parametrization step, i.e., the derivation of generic schemes of reactions from specific examples of reactions. The foundations of the project are presented and the use of the GRAMS program for the generalization of reactions is illustrated.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 6","pages":"Pages 323-333"},"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)90059-H","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73968821","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: 7
Application of a neural network in the optimization of an enzymatic synthesis 神经网络在酶促合成优化中的应用
Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI: 10.1016/0898-5529(90)90054-C
Ole Kirk, Martin Barfoed, Fredrik Björkling
{"title":"Application of a neural network in the optimization of an enzymatic synthesis","authors":"Ole Kirk,&nbsp;Martin Barfoed,&nbsp;Fredrik Björkling","doi":"10.1016/0898-5529(90)90054-C","DOIUrl":"10.1016/0898-5529(90)90054-C","url":null,"abstract":"<div><p>A neural network has been trained to predict the outcome of a synthesis controlled by several parameters. Furthermore, this ability was used in the search for optimized reaction conditions. Finally, an excellent correlation between predicted yields and experimental results was obtained.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 3","pages":"Pages 239-243"},"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)90054-C","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74517876","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: 4
Looking for pharmacophores in 3-D databases: Does conformational searching improve the yield of actives? 在3-D数据库中寻找药效团:构象搜索能提高活性物质的产率吗?
Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI: 10.1016/0898-5529(90)90159-6
Kevin S. Haraki, Robert P. Sheridan, R. Venkataraghavan, Deborah A. Dunn, Richard McCulloch
{"title":"Looking for pharmacophores in 3-D databases: Does conformational searching improve the yield of actives?","authors":"Kevin S. Haraki,&nbsp;Robert P. Sheridan,&nbsp;R. Venkataraghavan,&nbsp;Deborah A. Dunn,&nbsp;Richard McCulloch","doi":"10.1016/0898-5529(90)90159-6","DOIUrl":"10.1016/0898-5529(90)90159-6","url":null,"abstract":"<div><p>We converted the 2-D chemical structures in the Derwent Standard Drug File database (which also contains the associated pharmacological activities) into two 3-D databases to be searched by the ChemDBS-3D module of the commercial software product Chem-X. One database was created using the Chem-X 2-D to 3-D structure converter and was keyed using ChemDBS-3D for multiple conformations per compound. The other was created using the program <span>concord</span> and was keyed using ChemDBS-3D for a single conformation per compound. We used ChemDBS-3D to search each database for the presence of five pharmacophores. The results were analyzed to determine whether searching a database allowing for multiple conformations per structure yields a greater fraction of compounds with the appropriate activity than searching a database with the single <span>concord</span> built conformation. In general, searching a database with multiple conformations yields a greater number of compounds having the the appropriate activity but with a lower percentage relative to the number of compounds found. Further, the method by which the 3-D structures were generated does affect the search effectiveness.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 6","pages":"Pages 565-573"},"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)90159-6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80272996","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: 18
Extraction of 3-dimensional coordinates from a stereo picture 从立体图像中提取三维坐标
Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI: 10.1016/0898-5529(90)90075-J
Stephen R. Wilson ∗, Harikila Dris
{"title":"Extraction of 3-dimensional coordinates from a stereo picture","authors":"Stephen R. Wilson ∗,&nbsp;Harikila Dris","doi":"10.1016/0898-5529(90)90075-J","DOIUrl":"10.1016/0898-5529(90)90075-J","url":null,"abstract":"<div><p>Stereoscopic pictures illustrating journal articles are relatively common in x-ray crystallographic or molecular mechanics studies. We describe a computer program that translates a stereo picture of a 3D model back into the XYZ coordinates of the model so that the model can be rotated, its energy calculated and detailed information not available from the original paper can be determined. The source code of the program is included on disk as 3D.FOR.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 6","pages":"Pages 511-514"},"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)90075-J","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81747558","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Flexible queries in 3D searching. 2. Techniques in 3D query formulation 灵活的3D搜索查询。2. 3D查询公式中的技术
Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI: 10.1016/0898-5529(90)90158-5
Osman F. Güner , Douglas R. Henry , Thomas E. Moock , Robert S. Pearlman
{"title":"Flexible queries in 3D searching. 2. Techniques in 3D query formulation","authors":"Osman F. Güner ,&nbsp;Douglas R. Henry ,&nbsp;Thomas E. Moock ,&nbsp;Robert S. Pearlman","doi":"10.1016/0898-5529(90)90158-5","DOIUrl":"10.1016/0898-5529(90)90158-5","url":null,"abstract":"<div><p>While three-dimensional (3D) searching has emerged as a new and promising approach to computer-aided drug design, the issue of “conformational flexibility” remains an important problem. The approaches to handling this issue include considering conformational flexibility: (1) in the database itself (storage of multiple conformers); (2) in the searching procedure (on-the-fly conformational fitting); and (3) in the search queries (flexible queries). In this paper, we describe an approach using flexible queries to search for conformationally flexible molecules in a database of single 3D conformers. In addition, the utility of flexible queries in searching for commercially available chemicals as a synthetic precursor for rigid-backbone peptide mimetics is exemplified. Search results using this approach are compared with those obtained from pharmacophoric searches.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 6","pages":"Pages 557-563"},"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)90158-5","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79599334","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: 7
plt version 5.0 PLT版本5.0
Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI: 10.1016/0898-5529(90)90077-L
Gary Anderson (Prof.)
{"title":"plt version 5.0","authors":"Gary Anderson (Prof.)","doi":"10.1016/0898-5529(90)90077-L","DOIUrl":"10.1016/0898-5529(90)90077-L","url":null,"abstract":"","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 6","pages":"Pages 523-524"},"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)90077-L","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81204868","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: 0
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