Banerjee Arkaprava (74 results)

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Condition: New. 1st ed. 2024 edition NO-PA16APR2015-KAP.

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Paperback. Condition: Brand New. 101 pages. 9.25x6.10x0.22 inches. In Stock.

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Taschenbuch. Condition: Neu. Druck auf Anfrage Neuware - Printed after ordering - This brief introduces the readers of predictive cheminformatics to the concept of cliffs in the structure-activity landscape, which may greatly affect the data set modelability and the quality of predictions, hence generating disappointment from the performance of Quantitative Structure-Activity Relationship (QSAR) models. Although QSAR models are based on the assumption of a smooth activity landscape, where similar molecules are expected to have similar activities, some similar molecules can occasionally exhibit large differences in activity (for example, 100-fold). The definition of similarity for identifying activity cliffs may be based on chemical fingerprints or descriptors (classical activity cliffs), substructures (chirality cliffs, matched molecular pair cliffs), three-dimensional structure-based cliffs (3D cliffs), or the target-set-dependent potency difference. Some prediction outliers, even within the applicability domain of QSAR models, may arise due to the activity cliff (AC) behavior. In addition to compound pairs, activity cliffs may also be visualized in coordinated networks forming AC clusters. Despite using high-quality data, the data set's modelability may be significantly compromised in the presence of ACs, among other factors. The modelability of the dataset has been studied using different approaches like modelability index (MODI), weighted modelability index (WMODI), rivality index, etc. At the same time, the applicability domain of QSAR models is evaluated using a variety of methods, including leverage, principal components, standardization methods, and distance to the model in X-space, among others. Different methods for identifying activity cliffs have been proposed, such as the structure-activity landscape index (SALI), the structure-activity relationship (SAR) index, and the structure-activity similarity (SAS) maps. Recently, the Arithmetic Residuals in K-Groups Analysis (ARKA) has been shown to be successful in identifying activity cliffs. This approach has also been applied in small data set classification modeling. A multiclass ARKA approach has also been developed for its possible application in regression-based problems by integrating it with the quantitative read-across structure-activity relationship (q-RASAR) framework. This book showcases the evolution and the current status of the concept of activity cliffs as relevant to QSAR predictions and indicates the future directions in the research on activity cliffs. Researchers in the fields of medicinal chemistry, predictive toxicology, nanosciences, food science, agricultural sciences, and materials informatics should benefit from the concept of activity cliffs, impacting model-derived predictions.…

Taschenbuch. Condition: Neu. Druck auf Anfrage Neuware - Printed after ordering - This brief offers an introduction to the fascinating new field of quantitative read-across structure-activity relationships (q-RASAR) as a cheminformatics modeling approach in the background of quantitative structure-activity relationships (QSAR) and read-across (RA) as data gap-filling methods. It discusses the genesis and model development of q-RASAR models demonstrating practical examples. It also showcases successful case studies on the application of q-RASAR modeling in medicinal chemistry, predictive toxicology, and materials sciences. The book also includes the tools used for q-RASAR model development for new users. It is a valuable resource for researchers and students interested in grasping the development algorithm of q-RASAR models and their application within specific research domains.…

Condition: Hervorragend. Zustand: Hervorragend | Sprache: Englisch | Produktart: Bücher | This brief offers an introduction to the fascinating new field of quantitative read-across structure-activity relationships (q-RASAR) as a cheminformatics modeling approach in the background of quantitative structure-activity relationships (QSAR) and read-across (RA) as data gap-filling methods. It discusses the genesis and model development of q-RASAR models demonstrating practical examples. It also showcases successful case studies on the application of q-RASAR modeling in medicinal chemistry, predictive toxicology, and materials sciences. The book also includes the tools used for q-RASAR model development for new users. It is a valuable resource for researchers and students interested in grasping the development algorithm of q-RASAR models and their application within specific research domains.…

Paperback. Condition: Brand New. 350 pages. 5.81x2.11x9.01 inches. In Stock.

Paperback. Condition: new. Paperback. Cheminformatic Modelling and Data Gap Filling for a Green and Sustainable Environment Shipping may be from multiple locations in the US or from the UK, depending on stock availability.

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Condition: New. Presents multiple algorithms for QSPR models and machine learning methods for modeling environmental endpointsDiscusses crucial emerging topics in sustainable chemistry, such as mixture property modeling, microplastic toxicity modeling, and.

Hardcover. Condition: new. Hardcover. This contributed volume focuses on the application of machine learning and cheminformatics in predictive modeling for organic materials, polymers, solvents, and energetic materials. It provides an in-depth look at how machine learning is utilized to predict key properties of polymers, deep eutectic solvents, and ionic liquids, as well as to improve safety and performance in the study of energetic and reactive materials. With chapters covering polymer informatics, quantitative structureproperty relationship (QSPR) modeling, and computational approaches, the book serves as a comprehensive resource for researchers applying predictive modeling techniques to advance materials science and improve material safety and performance. This contributed volume focuses on the application of machine learning and cheminformatics in predictive modeling for organic materials, polymers, solvents, and energetic materials. Shipping may be from multiple locations in the US or from the UK, depending on stock availability.…

Taschenbuch. Condition: Neu. Materials Informatics II | Software Tools and Databases | Kunal Roy (u. a.) | Taschenbuch | Challenges and Advances in Computational Chemistry and Physics | xvi | Englisch | 2026 | Springer | EAN 9783031787300 | Verantwortliche Person für die EU: Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg, juergen[dot]hartmann[at]springer[dot]com | Anbieter: preigu. …

Taschenbuch. Condition: Neu. Materials Informatics III | Polymers, Solvents and Energetic Materials | Kunal Roy (u. a.) | Taschenbuch | Challenges and Advances in Computational Chemistry and Physics | xv | Englisch | 2026 | Springer | EAN 9783031787263 | Verantwortliche Person für die EU: Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg, juergen[dot]hartmann[at]springer[dot]com | Anbieter: preigu.…

Paperback. Condition: new. Paperback. Cheminformatic Modelling and Data Gap Filling for a Green and Sustainable Environment Shipping may be from our UK warehouse or from our Australian or US warehouses, depending on stock availability.

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Paperback. Condition: Brand New. 350 pages. 5.81x2.11x9.01 inches. In Stock.

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Taschenbuch. Condition: Neu. Materials Informatics I | Methods | Kunal Roy (u. a.) | Taschenbuch | Challenges and Advances in Computational Chemistry and Physics | xvii | Englisch | 2026 | Springer | EAN 9783031787386 | Verantwortliche Person für die EU: Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg, juergen[dot]hartmann[at]springer[dot]com | Anbieter: preigu. …

Hardback. Condition: New. Machine learning (ML) and deep learning (DL) are reshaping the landscape of drug design. This comprehensive volume explores how these technologies are applied across the entire drug discovery pipeline-from target identification and protein structure prediction to virtual screening, pharmacokinetic modelling, and drug repurposing.Bridging cheminformatics, chemometrics, and computational science, the book offers practical case studies, emerging methodologies, and curated e-resources. Readers will discover how ML/DL techniques are used to predict drug-target interactions, optimize molecular properties, repurpose previously used drugs, and design multi-target therapeutics. Special topics include chemical language models, natural product-based drug discovery, and modelling drug-induced toxicities.With contributions from leading experts worldwide, this book is an essential resource for researchers, postgraduate students, and professionals in medicinal chemistry, pharmacology, and pharmaceutical sciences. It provides both foundational knowledge and advanced applications, equipping readers to harness AI for innovative and efficient drug development.…

Hardcover. Condition: Brand New. 386 pages. 9.26x6.11x9.00 inches. In Stock.