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Residual charges on atoms in organic structures: A new method for the identification of conjugated systems and the evaluation of atomic charge distribution on them 有机结构中原子上的剩余电荷:一种识别共轭体系和评价共轭体系上原子电荷分布的新方法
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90011-0
Luca Baumer, Giordano Sala, Guido Sello ∗
{"title":"Residual charges on atoms in organic structures: A new method for the identification of conjugated systems and the evaluation of atomic charge distribution on them","authors":"Luca Baumer,&nbsp;Giordano Sala,&nbsp;Guido Sello ∗","doi":"10.1016/0898-5529(89)90011-0","DOIUrl":"10.1016/0898-5529(89)90011-0","url":null,"abstract":"<div><p>The extension of a previously described method for the evaluation of atomic charges in organic structures is presented. The application to conjugated and aromatic systems is considered. The identification of the atoms involved in the conjugation and their conjugative distances is afforded by a novel and straightforward method. Merging of the two algorithms for charge calculation is accomplished. The method is tested through calculation of several molecules and results are discussed.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 2","pages":"Pages 93-103"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90011-0","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88534326","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
Prediction of gas chromatographic response factors by the PLS method PLS法预测气相色谱响应因子
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90026-2
Giuseppe Musumarra ∗, Danila Pisano, Alan R. Katritzky ∗, Andrzej R. Lapucha, Franz J. Luxem, Ramiah Murugan, Michael Siskin ∗, Glen Brons
{"title":"Prediction of gas chromatographic response factors by the PLS method","authors":"Giuseppe Musumarra ∗,&nbsp;Danila Pisano,&nbsp;Alan R. Katritzky ∗,&nbsp;Andrzej R. Lapucha,&nbsp;Franz J. Luxem,&nbsp;Ramiah Murugan,&nbsp;Michael Siskin ∗,&nbsp;Glen Brons","doi":"10.1016/0898-5529(89)90026-2","DOIUrl":"10.1016/0898-5529(89)90026-2","url":null,"abstract":"<div><p>“Dietz” response factors (RF) have been measured under standard conditions for 100 substituted benzenes and pyridines. The data have been treated by the partial least squares (PLS) method, using as explanatory variables the molecular weight together with structural features such as the numbers of atoms of each element and of multiple bonds, functional groups, etc. The “Dietz” RF are explained to 84% of the variance by three PLS components. It is shown that Dietz RF can be predicted from the structural formulae for many classes of compounds with an average deviation of 0.05 within the model and 0.09 out of the model. This should be of considerable utility in the quantitative analysis of complex product mixtures by GC/MS, especially for those cases where some or all of the products are unavailable. The PREDICT.EXE program for the PC and Fortran code, PREDICT.FOR, as well as the raw data set used to derive the model are included on disk.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 1","pages":"Pages 17-36"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90026-2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84086723","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: 21
Residual charges on atoms in organic structures: A new algorithm for their calculation 有机结构中原子上的剩余电荷:一种新的计算方法
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90027-4
Luca Baumer, Giordano Sala, Guido Sello ∗
{"title":"Residual charges on atoms in organic structures: A new algorithm for their calculation","authors":"Luca Baumer,&nbsp;Giordano Sala,&nbsp;Guido Sello ∗","doi":"10.1016/0898-5529(89)90027-4","DOIUrl":"10.1016/0898-5529(89)90027-4","url":null,"abstract":"<div><p>A fast algorithm for the evaluation of residual charges in organic structures is presented. Its validity extends over single and isolated multiple bonds. The model considers only atom connectivities as the topological basis and atom electronegativities and covalent radii as physical characteristics; the use of an iterative procedure and well-defined computational rules ensures self consistency for the method which is tested through the calculation of atomic charges in several molecules and through a comparison of results obtained with other methods. The Fortran 77 source code RESCHA.FOR the PC executable RESCHA.EXE, sample input PROST.MOL, and resulting output PROST.OUT are included on disk.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 1","pages":"Pages 37-46"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90027-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77589255","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: 17
HBA: New algorithm for structural match and applications HBA:结构匹配的新算法及其应用
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90009-2
Xu Jun, Zhang Maosen
{"title":"HBA: New algorithm for structural match and applications","authors":"Xu Jun, Zhang Maosen","doi":"10.1016/0898-5529(89)90009-2","DOIUrl":"https://doi.org/10.1016/0898-5529(89)90009-2","url":null,"abstract":"","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"114 1","pages":"75-83"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80710035","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: 5
Tree-structured maximal common subgraph searching. An example of parallel computation with a single sequential processor 树结构最大公共子图搜索。一个用单个顺序处理器并行计算的例子
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90046-8
W. Todd Wipke ∗, David Rogers
{"title":"Tree-structured maximal common subgraph searching. An example of parallel computation with a single sequential processor","authors":"W. Todd Wipke ∗,&nbsp;David Rogers","doi":"10.1016/0898-5529(89)90046-8","DOIUrl":"10.1016/0898-5529(89)90046-8","url":null,"abstract":"<div><p>A new maximal common subgraph search algorithm (MCS-1) is described and applied to selection of starting materials for synthesis of a target molecule. This algorithm achieves parallelism of up to 20-fold with a single processor by using a unique storage tree. The storage tree requires only 79% of the storage required by a sequential organization and the storage tree requires only 28% of the bonds to be represented. The algorithm continues to improve relative to the sequential organization as the number of compounds in the library increases. The efficiency of the algorithm was evaluated with four queries for ten different sized libraries, ordered in various ways. An execution trace of MCS-1 is included.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 3","pages":"Pages 177-202"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90046-8","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91093011","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: 5
Announcing TCM-Online 宣布TCM-Online
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90015-8
{"title":"Announcing TCM-Online","authors":"","doi":"10.1016/0898-5529(89)90015-8","DOIUrl":"https://doi.org/10.1016/0898-5529(89)90015-8","url":null,"abstract":"","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 4","pages":"Pages 205-206"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90015-8","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91983062","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
SESAME: An expert system for bioassay-directed isolation of active compounds SESAME:用于生物测定的活性化合物分离的专家系统
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90029-8
Yves Francois Pouchus ∗, Abdel Fatah Benslimane, Jean-Francois Verbist
{"title":"SESAME: An expert system for bioassay-directed isolation of active compounds","authors":"Yves Francois Pouchus ∗,&nbsp;Abdel Fatah Benslimane,&nbsp;Jean-Francois Verbist","doi":"10.1016/0898-5529(89)90029-8","DOIUrl":"10.1016/0898-5529(89)90029-8","url":null,"abstract":"<div><p>Mathematical analysis of bioassay-directed fractionations results of crude extracts can help isolation of active compounds. From the values of weights and activities of the different fractions, it is possible to calculate purification indices related to the increase of concentration of the active compound in each fraction, and relative recovered quantities related to the amounts of active compound present in each fraction. SESAME is a program based on this method. It calculates the different values useful for the interpretation of a fractionation, and analyses the efficiency of the purification and the preservation of the active compound, and gives evidence of the possible presence of several active compounds.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 1","pages":"Pages 55-64"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90029-8","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86599999","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: 3
Software reviews 软件评审
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90031-6
Graham M. Smith
{"title":"Software reviews","authors":"Graham M. Smith","doi":"10.1016/0898-5529(89)90031-6","DOIUrl":"https://doi.org/10.1016/0898-5529(89)90031-6","url":null,"abstract":"","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 1","pages":"Pages 73-74"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90031-6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72288663","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
Projection of molecular interaction possibilities onto a cylinder surface 分子相互作用可能性在柱面上的投影
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90043-2
Romain M. Wolf
{"title":"Projection of molecular interaction possibilities onto a cylinder surface","authors":"Romain M. Wolf","doi":"10.1016/0898-5529(89)90043-2","DOIUrl":"10.1016/0898-5529(89)90043-2","url":null,"abstract":"<div><p>A method is presented to depict the interaction possibilities of a molecule by projecting the van der Waals envelope and the electrostatic potential onto a cylinder surface. Unfolding of the cylinder allows the viewing of the molecule from all sides simultaneously, thus rendering unnecessary multiple representations from different viewing angles. The comparison of similar molecules, e.g. mimics, is thus greatly simplified. Qualitative representations and quantitative expressions for differences between molecules are easily derived from the procedure. The method should be especially useful in cases where the entire van der Waals surface is expected to be in contact with a complexation site, i.e. where interacting molecules are surrounded entirely by their binding site, e.g. in enzymes, cyclodextrins or polymer matrices. Molecule structure files are included on disk.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 3","pages":"Pages 141-151"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90043-2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73522908","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
CLUSMOL: A system for the conceptual clustering of molecules CLUSMOL:分子概念聚类系统
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90019-5
Takashi Okada , W.Todd Wipke ∗
{"title":"CLUSMOL: A system for the conceptual clustering of molecules","authors":"Takashi Okada ,&nbsp;W.Todd Wipke ∗","doi":"10.1016/0898-5529(89)90019-5","DOIUrl":"10.1016/0898-5529(89)90019-5","url":null,"abstract":"<div><p>CLUSMOL is designed to conceptualize the chemist's understanding of a group of molecules, by creating taxonomic trees, in which structurally similar molecules are placed in the close leaf nodes, while the intermediary nodes represent the maximal common substructures for the leaf structures under the node. The system is tested on some antibiotics and shown to be useful for lead structure recognition in drug design.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 4","pages":"Pages 249-264"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90019-5","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89424931","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: 13
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