Based on the international workshop GPCRs: From Deorphanisation to Lead Structure Identification, held in Berlin in May 2006, the book highlights the following topics: Structure of GPCRs, Design of GPCR Ligands, GPCR Signalling, Deorphanization and Assay Development.
Shape detection techniques are an important aspect of computer vision and are used to transform raw image data into the symbolic representations needed for object recognition and location.
This contributed volume focuses on the application of machine learning and cheminformatics in predictive modeling for organic materials, polymers, solvents, and energetic materials.
This contributed volume focuses on the application of machine learning and cheminformatics in predictive modeling for organic materials, polymers, solvents, and energetic materials.
This contributed volume explores the application of machine learning in predictive modeling within the fields of materials science, nanotechnology, and cheminformatics.
This book contains peer-reviewed contributions based on talks presented at the 25th International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Torun, Poland, in June 2022.
This contributed volume explores the application of machine learning in predictive modeling within the fields of materials science, nanotechnology, and cheminformatics.
This book outlines past and new developments in molecular response theory in terms of static and dynamic-induced current densities and showcases an important step forward in the field of molecular density functions and their topological analysis.
NMR spectroscopy is one of the most useful tools to get reliable information about both the geometrical and the electronic structures of small-size (containing a few atoms) to large-size (containing thousands of atoms) molecules.
NMR spectroscopy is one of the most useful tools to get reliable information about both the geometrical and the electronic structures of small-size (containing a few atoms) to large-size (containing thousands of atoms) molecules.
Chemical modelling covers a wide range of disciplines, and this book is the first stop for any chemist, materials scientist, biochemist, or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling.
Numerical methods are the mathematical procedures that approximate the solution of complex mathematical problems into much simpler form and which find a wide variety of use while solving complex Physical Chemistry problems.
Numerical methods are the mathematical procedures that approximate the solution of complex mathematical problems into much simpler form and which find a wide variety of use while solving complex Physical Chemistry problems.
Chemical modelling covers a wide range of disciplines, and this book is the first stop for any chemist, materials scientist, biochemist, or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling.
Over the last decade, there has been a significant shift from traditional mechanistic and empirical modelling into statistical and data-driven modelling for applications in reaction engineering.
Over the last decade, there has been a significant shift from traditional mechanistic and empirical modelling into statistical and data-driven modelling for applications in reaction engineering.
Machine learning and artificial intelligence have propelled research across various molecular science disciplines thanks to the rapid progress in computing hardware, algorithms, and data accumulation.
Comprehensive Computational Chemistry stands as an authoritative publication, comprising over 150 chapters that encompass the entire spectrum of the field.
Machine learning and artificial intelligence have propelled research across various molecular science disciplines thanks to the rapid progress in computing hardware, algorithms, and data accumulation.
This second edition provides new and updated methods and techniques for identification of drug target, binding sites prediction, high- throughput virtual screening, lead discovery and optimization, conformational sampling, prediction of pharmacokinetic properties using computer-based methodologies.
This second edition provides new and updated methods and techniques for identification of drug target, binding sites prediction, high- throughput virtual screening, lead discovery and optimization, conformational sampling, prediction of pharmacokinetic properties using computer-based methodologies.
Written chemical formulas, such as C2H6O, can tell us the constituent atoms a molecule contains but they cannot differentiate between the possible geometrical arrangements (isomers) of these models.
Written chemical formulas, such as C2H6O, can tell us the constituent atoms a molecule contains but they cannot differentiate between the possible geometrical arrangements (isomers) of these models.
Chemical modelling covers a wide range of disciplines, and this book is the first stop for any chemist, materials scientist, biochemist, or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling.
Intercalation Chemistry introduces the specialist reader to the breadth of intercalation chemistry and the newcomer to the diverse research opportunities and challenges available in synthetic and reaction chemistry and also in the controlled modification of physical properties.
This detailed book collects modern and established computer-based methods aimed at addressing the drug discovery challenge from disparate perspectives by exploiting information on ligand-protein recognition.
This title is a revision of Experimental Thermodynamics Volume II, published in 1975, reflecting the significant technological developments and new methods introduced into the study of measurement of thermodynamic quantities.
This book reviews recent physicochemical and biophysical techniques applied in drug discovery research, and it outlines the latest advances in computational drug design.
This book discusses the effect of the excitation of rotational, vibrational, and electronic degrees of freedom on the basic electrical properties of molecules and, as a consequence, on molecular optical and transport properties together with reactivity.
Written by the inventors and leading experts of this new field, the book results from the International Symposium on "e;Atomic Switch: Invention, Practical use and Future Prospects"e; which took place in Tsukuba, Japan on March 27th - 28th, 2017.
Chemistry shapes and creates the disposition of the world's resources and provides novel substances for the welfare and hazard of our civilisation at an exponential rate.
This detailed book collects modern and established computer-based methods aimed at addressing the drug discovery challenge from disparate perspectives by exploiting information on ligand-protein recognition.
