Chemometrics Applications and Research: QSAR in Medicinal Chemistry

Note moyenne 0
( 0 avis fournis par Goodreads )
 
9781771881135: Chemometrics Applications and Research: QSAR in Medicinal Chemistry

This important new book provides innovative material, including peer-reviewed chapters and survey articles on new applied research and development, in the scientifically important field of QSAR in medicinal chemistry.

QSAR is a growing field because available computing power is continuously increasing, QSAR’s potential is enormous, limited only by the quantity and quality of the available experimental input, which are also continuously improving. The number of possible structures for the design of new organic compounds is difficult to imagine, and QSAR helps to predict their activities even before synthesis.

The book provides a wealth of valuable information and:

· Presents an overview of recent developments in QSAR methodologies along with a brief history of QSAR

· Covers the available web resource tools and in silico techniques used in virtual screening and drug discovery processes, compiling an extensive review of web resources in the following categories: databases related to chemical compounds, drug targets, and ADME/toxicity prediction; molecular modeling and drug designing; virtual screening; pharmacophore generation; molecular descriptor calculation software; software for quantum mechanics; ligand binding affinities (docking); and software related to ADME/toxicity prediction

· Reviews the rm2 as a more stringent measure for the assessment of model predictivity compared to traditional validation metrics, being specifically important since validation is a crucial step in any QSAR study

· Presents linear model improvement techniques that take into account the conformation flexibility of the modeled molecules

· Summarizes the building processes of four different pharmacophore models: common-feature, 3D-QSAR, protein-, and protein-ligand complexes

· Shows the role of different conceptual density functional theory based chemical reactivity descriptors, such as hardness, electrophilicity, net electrophilicity, and philicity in the design of different QSAR/QSPR/QSTR models

· Reviews the use of chemometrics in PPAR research highlighting its substantial contribution in identifying essential structural characteristics and understanding the mechanism of action

· Presents the structures and QSARs of antimicrobial and immunosuppressive cyclopeptides, discussing the balance of antimicrobial and haemolytic activities for designing new antimicrobial cyclic peptides

· Shows the relationship between DFT global descriptors and experimental toxicity of a selected group of polychlorinated biphenyls, exploring the efficacy of three DFT descriptors

· Reviews the applications of Quantitative Structure-Relative Sweetness Relationships (QSRSR), showing that the last decade was marked by an increase in the number of studies regarding QSAR applications for both understanding the sweetness mechanism and synthesizing novel sweetener compounds for the food additive industry

The wide coverage makes this book an excellent reference for those in chemistry, pharmacology, and medicine as well as for research centers, governmental organizations, pharmaceutical companies, and health and environmental control organizations.

Les informations fournies dans la section « Synopsis » peuvent faire référence à une autre édition de ce titre.

About the Author :

Andrew G. Mercader, PhD, studied physical chemistry at the Faculty of Chemistry of La Plata National University (UNLP), Buenos Aires, Argentina, from 1995–2001. Afterwards he joined Shell Argentina to work as the luboil, asphalts and distillation process technologist, as well as the safeguarding and project technologist, from 2001–2006. Dr. Mercader’s PhD work on the development and applications of QSAR/QSPR theory was performed at the Theoretical and Applied Research Institute at La Plata National University (INIFTA) from 2006–2009. After that he obtained a post-doctoral scholarship to work on theoretical-experimental studies of biflavonoids, at IBIMOL (ex PRALIB), Faculty of Pharmacy and Biochemistry, University of Buenos Aires (UBA), from 2009–2012. He is currently a member of the Scientific Researcher Career in the Argentina National Research Council at INIFTA.

Pablo R. Duchowicz, PhD, studied physical chemistry from 1996–2003 at the Faculty of Exact Sciences, Chemistry Department of La Plata National University (UNLP), Buenos Aires, Argentina. His PhD work on "Physicochemical and Biological Applications of the QSPR" was performed at the Research Institute of Theoretical and Applied Physical-Chemistry (INIFTA), located at La Plata, under the supervision of Professors Eduardo A. Castro and Francisco M. Fernández, from 2003–2005. In 2006 he obtained a post-doctoral scholarship to work on "ab initio Direct Kinetics and Molecular Dynamics Studies for Halogenated Germanes and Related Species" at INIFTA, under the supervision of Dr. Carlos J. Cobos and Professor Adela Croce. Since 2007, he has been a member of the Scientific Researcher Career of the National Research Council of Argentina, performing research work at INIFTA.

P. M. Sivakumar, PhD, is a foreign postdoctoral researcher (FPR) at RIKEN, Wako Campus, in Japan. RIKEN is Japan's largest comprehensive research institution renowned for high-quality research in a diverse range of scientific disciplines. He received his PhD from the Department of Biotechnology, Indian Institute of Technology Madras, India. He is a member of the editorial boards of several journals and has published papers in international peer-reviewed journals and professional conferences. His research interests include drug discovery, QSAR, and biomaterials.

Review :

"This concisely written and up-to-date book is an asset for QSAR, and it will create great interest among the new entrants into the field. It covers topics from 2D-to 6D-QSAR and allied topics in good details with high clarity. The book deserves high place on the desks of beginners and practicing professionals."
―Vijay Masand, PhD, Department of Chemistry, Vidya Bharati College, Amravati, Maharashtra, India

Les informations fournies dans la section « A propos du livre » peuvent faire référence à une autre édition de ce titre.

Meilleurs résultats de recherche sur AbeBooks

1.

MERCADER ANDREW G. ET.AL
ISBN 10 : 1771881135 ISBN 13 : 9781771881135
Neuf(s) Quantité : 2
Vendeur
firstbookstore
(New Delhi, Inde)
Evaluation vendeur
[?]

Description du livre État : Brand New. Brand New Original US Edition, Perfect Condition. Printed in English. Excellent Quality, Service and customer satisfaction guaranteed!. N° de réf. du libraire AIND-68327

Plus d'informations sur ce vendeur | Poser une question au libraire

Acheter neuf
EUR 100,75
Autre devise

Ajouter au panier

Frais de port : Gratuit
De Inde vers Etats-Unis
Destinations, frais et délais

2.

MERCADER ANDREW G. ET.AL
ISBN 10 : 1771881135 ISBN 13 : 9781771881135
Neuf(s) Quantité : 1
Vendeur
Bookshub
(Karol Bagh, Inde)
Evaluation vendeur
[?]

Description du livre État : New. New. US edition. Perfect condition. Customer satisfaction our priority. N° de réf. du libraire ABE-FEB-104917

Plus d'informations sur ce vendeur | Poser une question au libraire

Acheter neuf
EUR 101,91
Autre devise

Ajouter au panier

Frais de port : Gratuit
De Inde vers Etats-Unis
Destinations, frais et délais

3.

MERCADER ANDREW G. ET.AL
ISBN 10 : 1771881135 ISBN 13 : 9781771881135
Neuf(s) Quantité : 1
Vendeur
EBOOKSTORE2010
(New Delhi, ND, Inde)
Evaluation vendeur
[?]

Description du livre État : Brand New. New. US edition. Customer Satisfaction guaranteed!!. N° de réf. du libraire SHUB104917

Plus d'informations sur ce vendeur | Poser une question au libraire

Acheter neuf
EUR 101,95
Autre devise

Ajouter au panier

Frais de port : Gratuit
De Inde vers Etats-Unis
Destinations, frais et délais

4.

MERCADER ANDREW G. ET.AL
ISBN 10 : 1771881135 ISBN 13 : 9781771881135
Neuf(s) Quantité : 2
Vendeur
Romtrade Corp.
(STERLING HEIGHTS, MI, Etats-Unis)
Evaluation vendeur
[?]

Description du livre État : New. Brand New Original US Edition.We Ship to PO BOX Address also. EXPEDITED shipping option also available for faster delivery. N° de réf. du libraire AUSBNEW-68327

Plus d'informations sur ce vendeur | Poser une question au libraire

Acheter neuf
EUR 105,76
Autre devise

Ajouter au panier

Frais de port : Gratuit
Vers Etats-Unis
Destinations, frais et délais

5.

MERCADER ANDREW G. ET.AL
ISBN 10 : 1771881135 ISBN 13 : 9781771881135
Neuf(s) Quantité : 1
Vendeur
Basi6 International
(Irving, TX, Etats-Unis)
Evaluation vendeur
[?]

Description du livre État : Brand New. New, US edition. Excellent Customer Service. N° de réf. du libraire ABEUSA-104917

Plus d'informations sur ce vendeur | Poser une question au libraire

Acheter neuf
EUR 105,77
Autre devise

Ajouter au panier

Frais de port : Gratuit
Vers Etats-Unis
Destinations, frais et délais

6.

Edité par Apple Academic Press Inc., Canada (2016)
ISBN 10 : 1771881135 ISBN 13 : 9781771881135
Neuf(s) Couverture rigide Quantité : 1
Vendeur
The Book Depository
(London, Royaume-Uni)
Evaluation vendeur
[?]

Description du livre Apple Academic Press Inc., Canada, 2016. Hardback. État : New. Language: English . Brand New Book. This important new book provides innovative material, including peer-reviewed chapters and survey articles on new applied research and development, in the scientifically important field of QSAR in medicinal chemistry. QSAR is a growing field because available computing power is continuously increasing, QSAR s potential is enormous, limited only by the quantity and quality of the available experimental input, which are also continuously improving. The number of possible structures for the design of new organic compounds is difficult to imagine, and QSAR helps to predict their activities even before synthesis. The book provides a wealth of valuable information and: * Presents an overview of recent developments in QSAR methodologies along with a brief history of QSAR * Covers the available web resource tools and in silico techniques used in virtual screening and drug discovery processes, compiling an extensive review of web resources in the following categories: databases related to chemical compounds, drug targets, and ADME/toxicity prediction; molecular modeling and drug designing; virtual screening; pharmacophore generation; molecular descriptor calculation software; software for quantum mechanics; ligand binding affinities (docking); and software related to ADME/toxicity prediction * Reviews the rm2 as a more stringent measure for the assessment of model predictivity compared to traditional validation metrics, being specifically important since validation is a crucial step in any QSAR study * Presents linear model improvement techniques that take into account the conformation flexibility of the modeled molecules * Summarizes the building processes of four different pharmacophore models: common-feature, 3D-QSAR, protein-, and protein-ligand complexes * Shows the role of different conceptual density functional theory based chemical reactivity descriptors, such as hardness, electrophilicity, net electrophilicity, and philicity in the design of different QSAR/QSPR/QSTR models * Reviews the use of chemometrics in PPAR research highlighting its substantial contribution in identifying essential structural characteristics and understanding the mechanism of action * Presents the structures and QSARs of antimicrobial and immunosuppressive cyclopeptides, discussing the balance of antimicrobial and haemolytic activities for designing new antimicrobial cyclic peptides * Shows the relationship between DFT global descriptors and experimental toxicity of a selected group of polychlorinated biphenyls, exploring the efficacy of three DFT descriptors * Reviews the applications of Quantitative Structure-Relative Sweetness Relationships (QSRSR), showing that the last decade was marked by an increase in the number of studies regarding QSAR applications for both understanding the sweetness mechanism and synthesizing novel sweetener compounds for the food additive industry The wide coverage makes this book an excellent reference for those in chemistry, pharmacology, and medicine as well as for research centers, governmental organizations, pharmaceutical companies, and health and environmental control organizations. N° de réf. du libraire AA69781771881135

Plus d'informations sur ce vendeur | Poser une question au libraire

Acheter neuf
EUR 117,05
Autre devise

Ajouter au panier

Frais de port : Gratuit
De Royaume-Uni vers Etats-Unis
Destinations, frais et délais

7.

Edité par Apple Academic Press Inc., Canada (2016)
ISBN 10 : 1771881135 ISBN 13 : 9781771881135
Neuf(s) Couverture rigide Quantité : 1
Vendeur
The Book Depository US
(London, Royaume-Uni)
Evaluation vendeur
[?]

Description du livre Apple Academic Press Inc., Canada, 2016. Hardback. État : New. Language: English . Brand New Book. This important new book provides innovative material, including peer-reviewed chapters and survey articles on new applied research and development, in the scientifically important field of QSAR in medicinal chemistry. QSAR is a growing field because available computing power is continuously increasing, QSAR s potential is enormous, limited only by the quantity and quality of the available experimental input, which are also continuously improving. The number of possible structures for the design of new organic compounds is difficult to imagine, and QSAR helps to predict their activities even before synthesis. The book provides a wealth of valuable information and: * Presents an overview of recent developments in QSAR methodologies along with a brief history of QSAR * Covers the available web resource tools and in silico techniques used in virtual screening and drug discovery processes, compiling an extensive review of web resources in the following categories: databases related to chemical compounds, drug targets, and ADME/toxicity prediction; molecular modeling and drug designing; virtual screening; pharmacophore generation; molecular descriptor calculation software; software for quantum mechanics; ligand binding affinities (docking); and software related to ADME/toxicity prediction * Reviews the rm2 as a more stringent measure for the assessment of model predictivity compared to traditional validation metrics, being specifically important since validation is a crucial step in any QSAR study * Presents linear model improvement techniques that take into account the conformation flexibility of the modeled molecules * Summarizes the building processes of four different pharmacophore models: common-feature, 3D-QSAR, protein-, and protein-ligand complexes * Shows the role of different conceptual density functional theory based chemical reactivity descriptors, such as hardness, electrophilicity, net electrophilicity, and philicity in the design of different QSAR/QSPR/QSTR models * Reviews the use of chemometrics in PPAR research highlighting its substantial contribution in identifying essential structural characteristics and understanding the mechanism of action * Presents the structures and QSARs of antimicrobial and immunosuppressive cyclopeptides, discussing the balance of antimicrobial and haemolytic activities for designing new antimicrobial cyclic peptides * Shows the relationship between DFT global descriptors and experimental toxicity of a selected group of polychlorinated biphenyls, exploring the efficacy of three DFT descriptors * Reviews the applications of Quantitative Structure-Relative Sweetness Relationships (QSRSR), showing that the last decade was marked by an increase in the number of studies regarding QSAR applications for both understanding the sweetness mechanism and synthesizing novel sweetener compounds for the food additive industry The wide coverage makes this book an excellent reference for those in chemistry, pharmacology, and medicine as well as for research centers, governmental organizations, pharmaceutical companies, and health and environmental control organizations. N° de réf. du libraire AA69781771881135

Plus d'informations sur ce vendeur | Poser une question au libraire

Acheter neuf
EUR 117,74
Autre devise

Ajouter au panier

Frais de port : Gratuit
De Royaume-Uni vers Etats-Unis
Destinations, frais et délais

8.

ISBN 10 : 1771881135 ISBN 13 : 9781771881135
Neuf(s) Quantité : > 20
Vendeur
BWB
(Valley Stream, NY, Etats-Unis)
Evaluation vendeur
[?]

Description du livre État : New. Depending on your location, this item may ship from the US or UK. N° de réf. du libraire 97817718811350000000

Plus d'informations sur ce vendeur | Poser une question au libraire

Acheter neuf
EUR 122,94
Autre devise

Ajouter au panier

Frais de port : Gratuit
Vers Etats-Unis
Destinations, frais et délais

9.

Andrew G. Mercader (editor), Pablo R. Duchowicz (editor), P. M. Sivakumar (editor)
Edité par Apple Academic Press 2016-04-07, Toronto (2016)
ISBN 10 : 1771881135 ISBN 13 : 9781771881135
Neuf(s) Couverture rigide Quantité : 1
Vendeur
Blackwell's
(Oxford, OX, Royaume-Uni)
Evaluation vendeur
[?]

Description du livre Apple Academic Press 2016-04-07, Toronto, 2016. hardback. État : New. N° de réf. du libraire 9781771881135

Plus d'informations sur ce vendeur | Poser une question au libraire

Acheter neuf
EUR 121,63
Autre devise

Ajouter au panier

Frais de port : EUR 3,34
De Royaume-Uni vers Etats-Unis
Destinations, frais et délais

10.

Mercader, Andrew G.
ISBN 10 : 1771881135 ISBN 13 : 9781771881135
Neuf(s) Quantité : 10
Vendeur
Paperbackshop-US
(Wood Dale, IL, Etats-Unis)
Evaluation vendeur
[?]

Description du livre 2016. HRD. État : New. New Book. Shipped from US within 10 to 14 business days. Established seller since 2000. N° de réf. du libraire VT-9781771881135

Plus d'informations sur ce vendeur | Poser une question au libraire

Acheter neuf
EUR 135,54
Autre devise

Ajouter au panier

Frais de port : EUR 3,42
Vers Etats-Unis
Destinations, frais et délais

autres exemplaires de ce livre sont disponibles

Afficher tous les résultats pour ce livre