LEADER 05310nam 2200661Ia 450 001 9910143987103321 005 20171024233525.0 010 $a1-282-30832-7 010 $a9786612308321 010 $a0-470-12584-5 010 $a0-470-12611-6 035 $a(CKB)1000000000376105 035 $a(EBL)468834 035 $a(OCoLC)746577096 035 $a(SSID)ssj0000308372 035 $a(PQKBManifestationID)11925115 035 $a(PQKBTitleCode)TC0000308372 035 $a(PQKBWorkID)10258393 035 $a(PQKB)11214922 035 $a(MiAaPQ)EBC468834 035 $a(EXLCZ)991000000000376105 100 $a19920731d1996 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aReviews in computational chemistry$h7$b[electronic resource] /$fedited by Kenny B. Lipkowitz and Donald B. Boyd 210 $aNew York $cWiley-VCH$dc1996 215 $a1 online resource (441 p.) 225 0 $aReviews in computational chemistry ;$v7 300 $aDescription based upon print version of record. 311 $a0-471-18628-7 320 $aIncludes bibliographical references and indexes. 327 $aReviews in Computational Chemistry 7; Contents; Similarity Searching in Databases of Chemical Structures; Introduction; Chemical Information Systems; Representation and Substructure Searching of 2D Chemical Structures; Representation and Substructure Searching of 3D Chemical Structures; Limitations of Substructure Searching; Similarity Searching in Databases of 2D Structures; Introduction; Structural Descriptors; Weighting Schemes; Similarity Coefficients; Examples of 2D Similarity-Searching Systems; Clustering Databases of 2D Structures; Introduction; Hierarchical Clustering 327 $aNonhierarchical ClusteringDissimilarity Approaches; Similarity Searching in Databases of 3D Structures; Introduction; Global Measures for 3D Similarity Searching; Local Measures for Distance-Based 3D Similarity Searching; Flexible Similarity Searching; Docking Procedures; Conclusions; Overview; Efficiency of Searching; Applications of Similarity Searching; Future Developments; Acknowledgments; References; Three-Dimensional Structure Database Searches; 3D Database Searching and the Drug Design Process; Advances in 3D Search Methodology; 3D Database and Pharmacophore Query Construction 327 $aStructure GenerationAtom Typing on Compound Registration; Search-Time-Defined Atom Environment; Dealing with Conformational Flexibility; Explicit Conformation Storage; 3D Screens Incorporating Conformational Flexibility; Torsional Fitting; Choice of Technique; Pharmacophore Generation and Validation; Molecular Graphics; Automating the Search for Pharmacophores; Molecular Similarity Calculations; Pharmacophore Validation; Pharmacophore Search Successes; Receptor-Constrained 3D Screening; Shape-Constrained 3D Database Searches; Vector-Constrained 3D Searches; De Novo Design; Conclusions 327 $aAcknowledgmentsReferences; Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials; Introduction; Incorporation of Explicit Solvent Effects in Quantum Mechanical Calculations; Combined Quantum Mechanical and Molecular Mechanical Potentials; Boundary Conditions; Dividing Covalent Bonds across the QM and MM Regions; Solvent Polarization Effects; Simulation of Excited States and Solvatochromic Spectral Shifts; The QM Method; Implementations; A Critical Evaluation of the Combined Semiempirical AMl/MM Model; Bimolecular Hydrogen-Bonding Interactions 327 $aFree Energies of Solvation of Organic CompoundsElectronic Polarization; Conformational Equilibria in Aqueous and Organic Solutions; Relative Free Energies of Tautomeric Equilibria in Pyridone; Solvent Effects on Chemical Reactions; The Claisen Rearrangement of Allyl Vinyl Ether; Simulations of Nucleophilic Substitution Reactions; The Decarboxylation Reaction of 3-Carboxybenzisoxagole; Potential Surface for the Proton Transfer in [H3N-H-NH3]; Solvatochromic Shifts of Acetone in Aqueous and Organic Solutions; Enzymatic Reaction and Chemisorption on Surfaces; Conclusions; Acknowledgments 327 $aReferences 330 $aThis is the seventh volume in the successful series designed to help the chemistry community keep current with the many new developments in computational techniques. The writing style is refreshingly pedagogical and non-mathematical, allowing students and researchers access to computational methods outside their immediate area of expertise. Each invited author approaches a topic with the aim of helping the reader understand the material, solve problems, and locate key references quickly. 410 0$aReviews in Computational Chemistry 606 $aChemistry$xData processing 606 $aChemistry$xMathematics 608 $aElectronic books. 615 0$aChemistry$xData processing. 615 0$aChemistry$xMathematics. 676 $a542.85 676 $a542/.8 701 $aLipkowitz$b Kenny B$0855564 701 $aBoyd$b Donald B$0855565 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910143987103321 996 $aReviews in computational chemistry$91910004 997 $aUNINA