Computer-Aided Molecular Design : Applications in Agrochemicals, Materials and Pharmaceuticals Book

	Preface
1	Current Approaches in Computer-Aided Molecular Design	1
2	Molecular Modeling and Quantitative Structure - Activity Relationship Studies in Pursuit of Highly Potent Substituted Octanoamide Angiotensin II Receptor Antagonists
3	Structure-Based Design of Human Immunodeficiency Virus-1 Protease Inhibitors: Correlating Calculated Energy with Activity	36
4	From Maps to Models: A Concerted Computational Approach to Analysis of the Structure - Activity Relationships of Amiloride Analogues	51
5	De Novo Design: Ligand Construction and Prediction of Affinity	64
6	De Novo Design of Highly Diverse Structures Complementary to Enzyme Binding Sites: Application to Thermolysin	82
7	Computer-Aided Design of New Drugs Based on Retrometabolic Concepts	98
8	Molecular Mechanics and Dynamics Studies on Amide-Modified Backbones in Antisense Oligodeoxynucleotides	114
9	Simulations of Drug Diffusion in Biomembranes	127
10	Genetic Algorithm Based Method To Design a Primary Screen for Antirhinovirus Agents	139
11	Semiempirical Quantum Chemical Probes of the Mechanism of Chorismate Mutase	158
12	Rational Design of Novel Ergosterol Biosynthesis Inhibitor Fungicides	171
13	Design and Synthesis of 5,6-Dihydro-4H-1,3,4-oxadiazines as Potential Octopaminergic Pesticides	183
14	Insect Aggregation Pheromone Response Synergized by "Host-Type" Volatiles: Molecular Modeling Evidence for Close Proximity Binding of Pheromone and Coattractant in Carpophilushemipterus (L.) (Coleoptera: Nitidulidae)	197
15	Predicting Activity of Protoporphyrinogen Oxidase Inhibitors by Computer-Aided Molecular Modeling	211
16	Experimental Design in Organic Synthesis	225
17	Use of Predictive Toxicology in the Design of New Chemicals	236
18	Comparison of In Vivo and In Vitro Toxicity Tests from Co-inertia Analysis	250
19	Combined Use of Linear and Nonlinear Multivariate Analyses in Structure-Activity Relationship Studies: Application to Chemoreception	267
20	Comparative Quantitative Structure-Activity Relationship: Insect Versus Vertebrate Cholinesterase	281
21	Effect of Tautomeric Equilibria on Hydrophobicity as Measured by Partition Coefficients	292
22	Structural Analysis of Carbyne Network Polymers	304
23	Computer Simulation of Polyelectrolyte Adsorption on Mineral Surfaces	316
24	Simulating the Behavior of Organic Molecules in Zeolites
25	Valence Bond Charge Transfer Theory for Predicting Nonlinear Optical Properties of Organic Materials	341
26	Theoretical Study of the Nitriding Process on Cr(100), Fe(100), and Ni(100) Surfaces	359
27	Computational Analysis of Azine-N-oxides as Energetic Materials	378
28	Genetic Algorithmic Approach for Computer-Aided Molecular Design	396
	Author Index	415
	Affiliation Index	416
	Subject Index	416