Computer-Aided Molecular Design

Current Approaches in Computer-Aided Molecular Design; Molecular Modeling and Quantitative Structure-Activity Relationship Studies in Pursuit of Highly Potent Substituted Octanoamide Angiotensin II Receptor Antagonists; Structure-Based Design of Human Immunodeficiency Virus-1 Protease Inhibitors: Correlating Calculated Energy with Activity; From Maps to Models: A Concerted Computational Approach to Analysis of the Structure-Activity Relationships of Amiloride Analogues; De Novo Design: Ligand Construction and Prediction of Affinity; De Novo Design of Highly Diverse Structures Complementary to Enzyme Binding Sites: Application to Thermolysin; Computer-Aided Design of New Drugs Based on Retrometabolic Concepts; Molecular Mechanics and Dynamics Studies on Amide-Modified Backbones in Antisense Oligodeoxynucleotides; Simulations of Drug Diffusion in Biomembranes; Genetic Algorithm Based Method To Design a Primary Screen for Antirhinovirus Agents; Semiempirical Quantum Chemical Probes of the Mechanism of Chorismate Mutase; Rational Design of Novel Ergosterol Biosynthesis Inhibitor Fungicides; Design and Synthesis of 5,6-Dihydro-4H-1,3,4-oxadiazines as Potential Octopaminergic Pesticides; 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); Predicting Activity of Protoporphyrinogen Oxidase Inhibitors by Computer-Aided Molecular Modeling; Experimental Design in Organic Synthesis; Use of Predictive Toxicology in the Design of New Chemicals; Comparison of In Vivo and In Vitro Toxicity Tests from Co-inertia Analysis; Combined Use of Linear and Nonlinear Multivariate Analyses in Structure-Activity Relationship Studies: Application to Chemoreception; Comparative Quantitative Structure-Activity Relationship: Insect Versus Vertebrate Cholinesterase; Effect of Tautomeric Equilibria on Hydrophobicity as Measured by Partition Coefficients; Structural Analysis of Carbyne Network Polymers; Computer Simulation of Polyelectrolyte Adsorption on Mineral Surfaces; Simulating the Behavior of Organic Molecules in Zeolites; Valence Bond Charge Transfer Theory for Predicting Nonlinear Optical Properties of Organic Materials; Theoretical Study of the Nitriding Process on Cr(100), Fe(100), and Ni(100) Surfaces; Computational Analysis of Azine-N-oxides as Energetic Materials; Genetic Algorithmic Approach for Computer-Aided Molecular Design