Observing computational chemistry's proven value to the introduction of new medicines, this reference offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than fifty pre-eminent scientists, Computational Medicinal Chemistry for Drug Discovery surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling responding to market demands in its selection and authoritative treatment of topics. The book examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods.
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Editorial Reviews
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The 27 chapters of the volume are comprehensively written and provide extensive lists of references.
-Anticancer Research, 2006
-Anticancer Research, 2006
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First Sentence:
Molecular mechanics (force field) calculation is the most commonly used type of calculation in computational medicinal chemistry, and a large number of different force fields have been developed over the years. Read the first page Key Phrases - Statistically Improbable Phrases (SIPs): (learn more)
holographic electron density theorem, local shape domains, molecular surface electrostatic potentials, pharmacophore discovery, computational medicinal chemistry, antihydrophobic effects, experimental rotational strengths, substructure matching algorithms, molecular quantum similarity measures, quantum similarity approach, substructure searching methods, substructure isomorphism, influenza virus sialidase, conformational diagrams, backtrack condition, jth structure, electrostatic descriptors, exhaustive conformational analysis, query atom, conformational energy penalties, estimated aqueous solubility, general interaction properties, local ionization energies, conformational units, combinatorial subset Key Phrases - Capitalized Phrases (CAPs): (learn more)
Med Chem, Chem Phys, Chem Inf Comput Sci, Phys Chem, Comput Chem, New York, Quantum Chem, Phys Rev, Mol Struct, Monte Carlo, Mol Biol, Chem Rev, Org Chem, John Wiley, Mol Graph Model, Theor Chim Acta, Quant Struct-Act Relat, Proc Natl Acad Sci, Proteins Struct Funct Genet, Academic Press, Pharm Sci, Quant Chem, Tetrahedron Comput Methodol, Accelrys Inc, Curr Opin Struct Biol New!
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Front Cover | Table of Contents | First Pages | Index | Surprise Me!
Molecular mechanics (force field) calculation is the most commonly used type of calculation in computational medicinal chemistry, and a large number of different force fields have been developed over the years. Read the first page Key Phrases - Statistically Improbable Phrases (SIPs): (learn more)
holographic electron density theorem, local shape domains, molecular surface electrostatic potentials, pharmacophore discovery, computational medicinal chemistry, antihydrophobic effects, experimental rotational strengths, substructure matching algorithms, molecular quantum similarity measures, quantum similarity approach, substructure searching methods, substructure isomorphism, influenza virus sialidase, conformational diagrams, backtrack condition, jth structure, electrostatic descriptors, exhaustive conformational analysis, query atom, conformational energy penalties, estimated aqueous solubility, general interaction properties, local ionization energies, conformational units, combinatorial subset Key Phrases - Capitalized Phrases (CAPs): (learn more)
Med Chem, Chem Phys, Chem Inf Comput Sci, Phys Chem, Comput Chem, New York, Quantum Chem, Phys Rev, Mol Struct, Monte Carlo, Mol Biol, Chem Rev, Org Chem, John Wiley, Mol Graph Model, Theor Chim Acta, Quant Struct-Act Relat, Proc Natl Acad Sci, Proteins Struct Funct Genet, Academic Press, Pharm Sci, Quant Chem, Tetrahedron Comput Methodol, Accelrys Inc, Curr Opin Struct Biol New!
Books on Related Topics | Concordance | Text Stats Browse Sample Pages:
Front Cover | Table of Contents | First Pages | Index | Surprise Me!
Citations (learn more)
1
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cites this book:
- Theoretical Aspects of Chemical Reactivity, Volume 19 (Theoretical and Computational Chemistry) by Alejandro Toro-Labbé on page 283
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