ChemInformVolume 21, Issue 32 Reviews ChemInform Abstract: Molecular Modeling Software and Methods for Medicinal Chemistry N. C. COHEN, N. C. COHEN Ciba-Geigy Ltd., Pharm. Div., Basel, SwitzerlandSearch for more papers by this authorJ. M. BLANEY, J. M. BLANEY Ciba-Geigy Ltd., Pharm. Div., Basel, SwitzerlandSearch for more papers by this authorC. HUMBLET, C. HUMBLET Ciba-Geigy Ltd., Pharm. Div., Basel, SwitzerlandSearch for more papers by this authorP. GUND, P. GUND Ciba-Geigy Ltd., Pharm. Div., Basel, SwitzerlandSearch for more papers by this authorD. C. BARRY, D. C. BARRY Ciba-Geigy Ltd., Pharm. Div., Basel, SwitzerlandSearch for more papers by this author N. C. COHEN, N. C. COHEN Ciba-Geigy Ltd., Pharm. Div., Basel, SwitzerlandSearch for more papers by this authorJ. M. BLANEY, J. M. BLANEY Ciba-Geigy Ltd., Pharm. Div., Basel, SwitzerlandSearch for more papers by this authorC. HUMBLET, C. HUMBLET Ciba-Geigy Ltd., Pharm. Div., Basel, SwitzerlandSearch for more papers by this authorP. GUND, P. GUND Ciba-Geigy Ltd., Pharm. Div., Basel, SwitzerlandSearch for more papers by this authorD. C. BARRY, D. C. BARRY Ciba-Geigy Ltd., Pharm. Div., Basel, SwitzerlandSearch for more papers by this author First published: August 7, 1990 https://doi.org/10.1002/chin.199032350Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinked InRedditWechat No abstract is available for this article. Volume21, Issue32August 7, 1990 RelatedInformation

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTGuidelines for publications in molecular modeling related to medicinal chemistryPeter Gund, David C. Barry, Jeffrey M. Blaney, and N. Claude CohenCite this: J. Med. Chem. 1988, 31, 12, 2230–2234Publication Date (Print):December 1, 1988Publication History Published online1 May 2002Published inissue 1 December 1988https://doi.org/10.1021/jm00120a001RIGHTS & PERMISSIONSArticle Views221Altmetric-Citations11LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (682 KB) Get e-Alerts Get e-Alerts

Alloxan and ninhydrin affect insulin release by first stimulation and then inhibition of subsequent glucose-induced insulin release from the β-cells in the islets of Langerhans. The structures of D-glucose and D-mannose, the two hexoses that protect against them and initiate insulin release, were analyzed and found to share with alloxan and ninhydrin common molecular properties. These common molecular properties were: An oxygen at C(1); a hydroxyl at C(2), either axial or equatorial; an equatorial oxygen at C(3); and at position 5 an electron density. Further structural analysis revealed that alloxan and ninhydrin would require little, if any, additional volume than that required for recognition of the active hexoses, D-glucose and D-mannose at a common site. Other hexoses (1-deoxy-D-glucose, 2-deoxy-D-glucose, D-allose, D-galactose, lyxose, xylose, 6-deoxy-D-glucose, and L-glucose) which either did not protect against alloxan and ninhydrin or did not initiate insulin release were found to vary in their structure from the active hexoses. Based on the presently available evidence, a hypothesis was advanced that alloxan, ninhydrin, and the active hexoses interact at a common receptor to initiate the first phase of insulin release.

Molecular recognition plays a central role in biological systems and is the basis of the specificity seen in antigen-antibody, substrate-enzyme, hormone-receptor, and drug-receptor interactions. The importance of this problem had been recognized by scientists like Pasteur and Ehrlich at the end of the nineteenth century. Structure-activity relations in which one probes the basis of recognition by chemically modifying one of the partners form a significant segment of medicinal chemistry. Attempts to correlate activity with physical properties such as solubility, refractive index, etc. are a reasonable approach to defining the characteristic properties associated with activity in a given biological assay (1). In most systems, these correlations reflect the effective concentration of the drug in the critical biophase rather than the critical features necessary for bimolecular recognition. We would like to concentrate on what can be deduced regarding bimolecular recognition from structure-activity data. A major dichotomy between quantitative structure-activity relations (QSAR) and

The biologically relevant conformers of enkephalin predicted by solid state, solution state, and theoretical energy studies have been compared with the published structure-activity data on these compounds. No conformational technique proposes a model consistent with all the pharmacological data; the shortcomings of each approach are evaluated. An alternative approach, which correlates the structure-activity data of opiate compounds with that of the enkephalins, is described and shown to produce a model consistent with the available structure-activity data.

Chemischer InformationsdienstVolume 9, Issue 39 Physical Organic Chemistry ChemInform Abstract: INVESTIGATION AND PARAMETRIZATION OF A MOLECULAR DIELECTRIC FUNCTION D. A. GREENBERG, D. A. GREENBERGSearch for more papers by this authorC. D. BARRY, C. D. BARRYSearch for more papers by this authorG. R. MARSHALL, G. R. MARSHALLSearch for more papers by this author D. A. GREENBERG, D. A. GREENBERGSearch for more papers by this authorC. D. BARRY, C. D. BARRYSearch for more papers by this authorG. R. MARSHALL, G. R. MARSHALLSearch for more papers by this author First published: September 26, 1978 https://doi.org/10.1002/chin.197839057AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinkedInRedditWechat No abstract is available for this article. Volume9, Issue39September 26, 1978 RelatedInformation

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTInvestigation and parametrization of a molecular dielectric functionDavid A. Greenberg, C. David Barry, and Garland R. MarshallCite this: J. Am. Chem. Soc. 1978, 100, 13, 4020–4026Publication Date (Print):June 1, 1978Publication History Published online1 May 2002Published inissue 1 June 1978https://pubs.acs.org/doi/10.1021/ja00481a006https://doi.org/10.1021/ja00481a006research-articleACS PublicationsRequest reuse permissionsArticle Views50Altmetric-Citations10LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts