发布求助
文献互助 智能选刊 最新文献

Tetrahedron Computer Methodology最新文献

筛选
英文 中文
Conversion of the Cambridge structural database to functional 3D daylight thor and MACCS-3D compatible databases 将剑桥结构数据库转换为功能3D日光数据库和MACCS-3D兼容数据库
Tetrahedron Computer Methodology Pub Date : 1990-01-01 Epub Date: 2004-10-01 DOI: 10.1016/0898-5529(90)90157-4
Michael A. Pleiss
{"title":"Conversion of the Cambridge structural database to functional 3D daylight thor and MACCS-3D compatible databases","authors":"Michael A. Pleiss","doi":"10.1016/0898-5529(90)90157-4","DOIUrl":"10.1016/0898-5529(90)90157-4","url":null,"abstract":"<div><p>Conversion of the Cambridge Structural Database to compatible 3D Daylight Thor and <span>maccs-3d</span> databases has been accomplished with approximately 75% of the entries with fractional coordinates being successfully converted. This was achieved by novel use of the Daylight Chemical Information Systems, Inc. software package in order to integrate both the chemical and the crystallographic connectivities into a unique <span>smiles</span> representation complete with full hydrogen specification. Fractional crystallographic coordinates were converted to Daylight <span>tdt</span> (Thor datatree) files utilizing a modified version of InterCon (QCPE 598). The unique <span>smiles</span>, coupled with both 2D and 3D cartesian coordinates, as well as information from the corresponding bibliographic file, formed the basis of the Thor database. The unique <span>smiles</span> (with coordinates) is easily converted into either a <span>maccs-ii</span> or <span>maccs-3d</span> suitable molfile.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 6","pages":"Pages 549-556"},"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)90157-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75294911","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
Software reviews 软件评审
Tetrahedron Computer Methodology Pub Date : 1990-01-01 Epub Date: 2005-01-10 DOI: 10.1016/0898-5529(90)90055-D
Eric G. Suchanek Ph.D.
{"title":"Software reviews","authors":"Eric G. Suchanek Ph.D.","doi":"10.1016/0898-5529(90)90055-D","DOIUrl":"https://doi.org/10.1016/0898-5529(90)90055-D","url":null,"abstract":"","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 3","pages":"Pages 245-246"},"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)90055-D","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138198908","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
Experiences building and searching the Chapman & Hall Dictionary of Drugs 建立和搜索查普曼和霍尔药物词典的经验
Tetrahedron Computer Methodology Pub Date : 1990-01-01 Epub Date: 2004-10-01 DOI: 10.1016/0898-5529(90)90165-5
Keith Davies, Roger Upton
{"title":"Experiences building and searching the Chapman & Hall Dictionary of Drugs","authors":"Keith Davies,&nbsp;Roger Upton","doi":"10.1016/0898-5529(90)90165-5","DOIUrl":"10.1016/0898-5529(90)90165-5","url":null,"abstract":"<div><p>The Chapman and Hall <em>Dictionary of Drugs</em> is a source of information on over 6000 drugs and their derivatives. The printed form includes much physical and pharmacological data abstracted from patents as well as 2D drawings. The 2D connection tables were made available to Chemical Design and 3D structures were generated and stored in a ChemDBS-3D database. From the initial stored structure, the 3D conformational distance keys were generated in a second step. The computer resources used are presented and these indicate that scaling the automated build/keying procedures to include several 100,000s of compounds is a practical proposition. Some search examples are used to illustrate the screening effects of 3D key searches and the relative importance of using conformational flexibility in finding new hits.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 6","pages":"Pages 665-671"},"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)90165-5","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86574672","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
Let the proceeds go to the primary journals 让收益归初级期刊所有
Tetrahedron Computer Methodology Pub Date : 1990-01-01 Epub Date: 2004-11-11 DOI: 10.1016/0898-5529(90)90057-F
W. Todd Wipke (Editor-in-Chief)
{"title":"Let the proceeds go to the primary journals","authors":"W. Todd Wipke (Editor-in-Chief)","doi":"10.1016/0898-5529(90)90057-F","DOIUrl":"10.1016/0898-5529(90)90057-F","url":null,"abstract":"","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 6","pages":"Pages 305-306"},"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)90057-F","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73673952","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
ChemWords 1.1 ChemWords 1.1
Tetrahedron Computer Methodology Pub Date : 1990-01-01 Epub Date: 2004-11-11 DOI: 10.1016/0898-5529(90)90078-M
Gary Anderson (Prof.)
{"title":"ChemWords 1.1","authors":"Gary Anderson (Prof.)","doi":"10.1016/0898-5529(90)90078-M","DOIUrl":"10.1016/0898-5529(90)90078-M","url":null,"abstract":"","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 6","pages":"Page 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)90078-M","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76757798","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
Using three-dimensional substructure searching to identify novel, non-peptidic inhibitors of HIV-1 protease 利用三维亚结构搜索鉴定HIV-1蛋白酶的新型非肽类抑制剂
Tetrahedron Computer Methodology Pub Date : 1990-01-01 Epub Date: 2004-10-01 DOI: 10.1016/0898-5529(90)90166-6
Mark G. Bures , Charles W. Hutchins , Mary Maus , William Kohlbrenner , Sunil Kadam , John W. Erickson
{"title":"Using three-dimensional substructure searching to identify novel, non-peptidic inhibitors of HIV-1 protease","authors":"Mark G. Bures ,&nbsp;Charles W. Hutchins ,&nbsp;Mary Maus ,&nbsp;William Kohlbrenner ,&nbsp;Sunil Kadam ,&nbsp;John W. Erickson","doi":"10.1016/0898-5529(90)90166-6","DOIUrl":"10.1016/0898-5529(90)90166-6","url":null,"abstract":"<div><p>The design of non-peptidic inhibitors of the human immunodeficiency virus type 1 (HIV-1) protease as potential therapeutic agents against AIDS has been the subject of intense research. Recently, the X-ray crystal structures of several HIV-1 protease/inhibitor complexes have been solved, including one that contains a C<sub>2</sub> symmetric inhibitor, A-74704. In this report, three-dimensional substructure searching, using the program ALADDIN, was used to identify novel, non-peptidic inhibitors of HIV-1 protease. Three-dimensional substructures, or patterns of atoms related by specific geometric constraints, were constructed based on an evaluation of the detailed interactions between A-74704 and the active site of the protease. The substructures included a functional replacement for the buried water molecule observed in the inhibitor/protease complex. Search targets based on these substructures were used to query several large databases of three-dimensional structures to identify small molecule structures with the potential to inhibit HIV-1 protease. Approximately thirty compounds were selected from those found in the searches and tested for HIV-1 protease inhibition. Three structurally-related non-peptidic compounds displayed inhibition in the 10 to 100 μM range. The identification of these compounds may represent an advance towards the <em>de novo</em> design of non-peptidic inhibitors of HIV-1 protease.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 6","pages":"Pages 673-680"},"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)90166-6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86910041","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: 20
Automated structure design in 3D 3D自动结构设计
Tetrahedron Computer Methodology Pub Date : 1990-01-01 Epub Date: 2004-10-01 DOI: 10.1016/0898-5529(90)90167-7
V.J. Gillet, A.P. Johnson, P. Mata, S. Sike
{"title":"Automated structure design in 3D","authors":"V.J. Gillet,&nbsp;A.P. Johnson,&nbsp;P. Mata,&nbsp;S. Sike","doi":"10.1016/0898-5529(90)90167-7","DOIUrl":"10.1016/0898-5529(90)90167-7","url":null,"abstract":"<div><p>A system is being developed, based on structure generation methods, for the design of molecules to fit a variety of constraints. The system is modular and uses techniques from artificial intelligence to solve general problems in molecule design. Heuristics are being developed based, in part, on the different kinds of constraints that might be available to the system, e.g., the shape and electrostatic nature of a cavity. The heuristics are then used to restrict the combinatorial explosion that is inherent in structure generation. The program has been tested using the <span>appa</span> binding site of Trypsin and a range of different structures that fit the site have been generated. Some of these structures are very closely related to <span>appa</span> and the predictive value of the program has also been demonstrated.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 6","pages":"Pages 681-696"},"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)90167-7","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74173891","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: 40
Chemometric approach to a QSAR study of peptides behaving as NK-2 receptor antagonists 作为NK-2受体拮抗剂的肽的QSAR研究的化学计量学方法
Tetrahedron Computer Methodology Pub Date : 1990-01-01 Epub Date: 2004-11-11 DOI: 10.1016/0898-5529(90)90065-G
Sergio Clementi ∗ , Gabriele Cruciani , Daniela Riganelli , Paolo Rovero ∗ , Vittorio Pestellini , Carlo Alberto Maggi , Massimo Baroni
{"title":"Chemometric approach to a QSAR study of peptides behaving as NK-2 receptor antagonists","authors":"Sergio Clementi ∗ ,&nbsp;Gabriele Cruciani ,&nbsp;Daniela Riganelli ,&nbsp;Paolo Rovero ∗ ,&nbsp;Vittorio Pestellini ,&nbsp;Carlo Alberto Maggi ,&nbsp;Massimo Baroni","doi":"10.1016/0898-5529(90)90065-G","DOIUrl":"10.1016/0898-5529(90)90065-G","url":null,"abstract":"<div><p>This paper shows the advantages of using chemometric strategies in QSAR of NKA analogues containing D-Tryptophan and behaving as highly selective NK-2 receptor antagonists: a) detecting the sequence with optimal antagonist activity, and b) having a strategy for selecting a few most informative sequences. The data set is included on disk as RVD .DAT.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 6","pages":"Pages 379-387"},"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)90065-G","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82355947","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
MMOL: A utility for importing MacroModel structure files into ChemText 用于将MacroModel结构文件导入ChemText的实用程序
Tetrahedron Computer Methodology Pub Date : 1990-01-01 Epub Date: 2004-11-11 DOI: 10.1016/0898-5529(90)90074-I
Andrew C. Regan ∗ , Alan A. Smith
{"title":"MMOL: A utility for importing MacroModel structure files into ChemText","authors":"Andrew C. Regan ∗ ,&nbsp;Alan A. Smith","doi":"10.1016/0898-5529(90)90074-I","DOIUrl":"10.1016/0898-5529(90)90074-I","url":null,"abstract":"<div><p>The program MMOL reads MacroModel formatted structure files and converts them into MDL's MolFile format. The program is included on disk.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 6","pages":"Pages 507-509"},"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)90074-I","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90088005","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
Automatic knowledge base building for the organic synthesis design program (SECS) 有机合成设计程序(SECS)知识库的自动构建
Tetrahedron Computer Methodology Pub Date : 1990-01-01 Epub Date: 2004-11-11 DOI: 10.1016/0898-5529(90)90062-D
Mikiro Yanaka , Kazuhiko Nakamura , Azusa Kurumisawa , W. Todd Wipke ∗
{"title":"Automatic knowledge base building for the organic synthesis design program (SECS)","authors":"Mikiro Yanaka ,&nbsp;Kazuhiko Nakamura ,&nbsp;Azusa Kurumisawa ,&nbsp;W. Todd Wipke ∗","doi":"10.1016/0898-5529(90)90062-D","DOIUrl":"10.1016/0898-5529(90)90062-D","url":null,"abstract":"<div><p>SECS (Simulation and Evaluation of Chemical Synthesis) is a retrosynthetic organic synthesis design program. Building a large knowledge base is required in order to solve important synthesis problems in industry. We developed a method that automatically builds a large ALCHEM transform library. Fifteen thousand reactions have been built. These were modified and reorganized into a form usable by SECS. At the same time, we added an additional strategy generation function to the SECS strategy module. We present our method and an example of a SECS analysis of a target molecule using our large ALCHEM knowledge base.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 6","pages":"Pages 359-375"},"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)90062-D","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79676470","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
首页 上一页 下一页 尾页
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整，为了账户安全，请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们：info@booksci.cn Book学术提供免费学术资源搜索服务，方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号：604180095
Book学术官方微信
小红书