Banerjee arkaprava (73 Ergebnisse)

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Taschenbuch. Zustand: 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.…

Paperback. Zustand: 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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Zustand: 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.

Taschenbuch. Zustand: 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.…

Taschenbuch. Zustand: 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. …

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Hardcover. Zustand: 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.…

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Buch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - This contributed volumeexplores the application of machine learning in predictive modeling within the fields of materials science, nanotechnology, and cheminformatics. It covers a range of topics, including electronic properties of metal nanoclusters, carbon quantum dots, toxicity assessments of nanomaterials, and predictive modeling for fullerenes and perovskite materials. Additionally, the book discusses multiscale modeling and advanced decision support systems for nanomaterial risk management, while also highlighting various machine learning tools, databases, and web platforms designed to predict the properties of materials and molecules. It is a comprehensive guide and a great tool for researchers working at the intersection of machine learning and material sciences.…

Buch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - This contributed volumefocuses 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 structure property 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.…

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Taschenbuch. Zustand: 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.…

Taschenbuch. Zustand: Neu. Neuware - Cheminformatic Modelling and Data Gap Filling for a Green and Sustainable Environment covers the theory and practices of chemical informatics, focusing on modeling various properties and endpoints related to chemicals for improved chemical management and the design of safer chemicals to promote environmental sustainability. Across four sections, the book outlines modeling techniques such as quantitative structure-property relationship (QSPR), read-across, and machine learning for modeling environmental endpoints of chemicals. OECD guidelines are discussed and considered for model development and validation, documentation using the QSAR modeling reporting format (QMRF), and regulatory requirements for result presentation.The book offers full datasets, algorithm information, and real-world case studies for all models, along with worked examples. It will serve as an essential resource for chemists and environmental scientists working in green and sustainable chemistry, but will be a great resource for students and academics at graduate level and above studying cheminformatics. This book will also be of interest to researchers developing new and sustainable chemicals and for decision-makers looking to make industrial processes more sustainable.…

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