Computational and Structural Approaches to Drug Discovery: Ligand-protein Interactions
Computational methods impact all aspects of modern drug discovery and most notably these methods move rapidly from academic exercises to becoming drugs in clinical trials... This insightful book represents the experience and understanding of the global experts in the field and spotlights both the structural and medicinal chemistry aspects of drug design. The need to 'encode' the factors that determine adsorption, distribution, metabolism, excretion and toxicology are explored, as they remain the critical issues in this area of research. This indispensable resource provides the reader with: * A rich understanding of modern approaches to docking * A comparison and critical evaluation of state-of-the-art methods * Details on harnessing computational methods for both analysis and prediction * An insight into prediction potencies and protocols for unbiased evaluations of docking and scoring algorithms * Critical reviews of current fragment based methods with perceptive applications to kinases Addressing a wide range of uses of protein structures for drug discovery the Editors have created and essential reference for professionals in the pharmaceutical industry and moreover an indispensable core text for all graduate level courses covering molecular interactions and drug discovery.
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Facing the Wall in Computationally Based Approaches
Purine Nucleoside Phosphorylase
Do they Leave or Stay?
Docking Algorithms and Scoring Functions StateoftheArt
Application of Docking Methods to StructureBased Drug
Discovery and Extrapolation of Fragment Structures
afﬁnity Aided Mol Angew approach assays atoms binding aﬃnity binding energy binding mode prediction binding sites Biol biological activity C. W. Murray calculated Chem chemical coeﬃcients combinatorial combinatorial chemistry complex structures Comput crystal structures crystallographic Curr data set database deﬁned developed diﬀerent diﬃcult docking algorithms docking methods docking programs drug design Drug Discovery Today drug-like eﬀect energy scoring function enthalpy entropy evaluation experimental ﬁeld ﬁrst ﬁt ﬂexible fragments free energy high-throughput hydrogen bond I. D. Kuntz identiﬁcation identify inhibitors interactions Jhoti kinase Kubinyi large number lead compounds ligand binding ligand docking ligand poses ligand-based ligand–receptor localized water molecules mass spectrometry Medicinal Chemistry molecular docking molecular mechanics number of compounds P. J. Hajduk performance pharmacophore potential properties protease protein structures protein target protein–ligand complex QSAR receptor residues scoring functions signiﬁcant small molecules solvation solvent speciﬁc structure-based structure-guided suﬃcient virtual screening water molecules X-ray crystallography