LEADER 05487nam 2200685Ia 450 001 9910143986103321 005 20230421044549.0 010 $a1-282-30812-2 010 $a9786612308123 010 $a0-470-12588-8 010 $a0-470-12615-9 035 $a(CKB)1000000000376108 035 $a(EBL)468823 035 $a(OCoLC)746577102 035 $a(SSID)ssj0000308381 035 $a(PQKBManifestationID)11255277 035 $a(PQKBTitleCode)TC0000308381 035 $a(PQKBWorkID)10258394 035 $a(PQKB)11659792 035 $a(MiAaPQ)EBC468823 035 $a(Au-PeEL)EBL468823 035 $a(CaPaEBR)ebr10342888 035 $a(CaONFJC)MIL230812 035 $a(EXLCZ)991000000000376108 100 $a19920731d1997 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aReviews in computational chemistry$hVolume 11$b[electronic resource] /$fedited by Kenny B. Lipkowitz and Donald B. Boyd 210 $aNew York $cWiley-VCH$d1997 215 $a1 online resource (458 p.) 225 0 $aReviews in computational chemistry ;$v11 300 $aDescription based upon print version of record. 311 $a0-471-19248-1 320 $aIncludes bibliographical references and indexes. 327 $aReviews in Computational Chemistry Volume 11; Contents; Recent Advances in Ligand Design Methods; Introduction; Classes of Ligand Design Methods; Other Factors to Consider When Evaluating a Ligand Design Method; Organization of This Chapter; Overview of Classes of De Novo Design Methods; Category 1. Fragment Location (Fragment Placement) Methods; Category 2. Site Point Connection Methods; Category 3. Fragment Connection Methods; Category 4. Sequential Buildup Methods; Category 5. Whole Molecule Methods; Category 6. Random Connection/Disconnection Methods 327 $aDetails of Specific De Novo Ligand Design MethodsFragment Location Methods; Site Point Connection Methods; Fragment Connection Methods; Sequential Buildup Methods; Whole Molecule Methods; Random Connection Methods; General Discussion of Ligand Design Approaches; Take-Home Lessons; Issues To Be Addressed in Ligand Design Software; Acknowledgments and Mea Culpas; References; Current Issues in De Novo Molecular Design; Introduction; Overview of De Novo Design Methods; Outline of Chapter; How Are the Design Constraints Derived?; Molecular Interactions; Characterizing a Receptor 327 $aWhen No Receptor Structure Is AvailableScalar Constraints; Accuracy and Appropriateness of Constraints; What Chemical Diversity Is Available?; Fragment Library Issues; Building Strategies; How Is Molecular Flexibility Handled?; Ligand Flexibility; Receptor Flexibility; Future Directions for Flexibility; How Useful Are Current Scoring Functions?; Why Are Scoring Functions Needed?; What Is Available?; Critique of Current Scoring Methods Used in De Novo Design; Future Directions for Scoring Methods; How Are Large Numbers of Generated Structures Handled?; Currently Available Tools and Protocols 327 $aDiscussionHow Are the Best Designs Verified?; Molecular Dynamics; Molecular Docking; Free Energy Calculations; What About the Interface?; Interface with the User; Interface to Other Design Tools; When Are De Novo Design Techniques Applicable?; Published Test Cases; Validated Examples; Discussion; Practical Advice on the Application of De Novo Design Methods; Conclusions; Acknowledgments; References; Theoretical and Practical Aspects of Three-Dimensional Quantitative Structure-Activity Relationships; An Introduction to the QSAR Problem; Chemical Space and the Linear Free Energy Formalism 327 $aHansch Analysis and Classical QSARThree-Dimensional QSAR: An Overview; Assumptions in 3D-QSAR; Current 3D-QSAR Methods; CoMFA Application Notes; Training Set Composition; Alignment Rules; Electrostadc Descriptors and Choice of Partial Atomic Charges; CoMFA Region Description; CoMFA Standard Fields; Additional CoMFA Fields; PCA/PLS: A Brief Overview; Cross-Validation Techniques; Frequently Used Statistical Indices in 3D-QSAR; Interpretation of CoMFA Results; Model Predictivity; Explanatory Power; Model Simplicity; Variable Selection; Lateral Validation; Basic Qualities of a Good QSAR Model 327 $aFinal Remarks 330 $aVolume 11 Reviews in Computational Chemistry Kenny B. Lipkowitz and Donald B. Boyd The Theme of this Eleventh Volume is Computer-Aided Ligand Design and Modeling of Biomolecules. A Stellar Group of Scientists from Around the World Join in this Volume to Provide Tutorials for Beginners and Experts. Chapters 1 and 2 Take A Detailed Look at De Novo Design Methodologies for Discovering New Ligands which May Become Pharmaceuticals. Chapters 3 and 4 Cover the Methods and Applications of Three-Dimensional Quantitative Structure-Activity Relationships (3D-QSAR) Currently Used in Drug Discovery. Ways t 410 0$aReviews in Computational Chemistry 606 $aChemistry$xData processing 606 $aChemistry$xMathematics 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 $a9910143986103321 996 $aReviews in computational chemistry$91910004 997 $aUNINA