Computer-aided molecular design : applications in agrochemicals, materials, and pharmaceuticals
著者
書誌事項
Computer-aided molecular design : applications in agrochemicals, materials, and pharmaceuticals
（ACS symposium series, 589）
American Chemical Society, 1995
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注記
"Developed from a symposium sponsored by the Division of Computers in Chemistry and the Division of Agrochemicals at the 207th National Meeting of the American Chemical Society, San Diego, California, March 13-17, 1994"
内容説明・目次
内容説明
Chronicles recent successes in the application of computer-aided molecular design to the development of new agrochemicals, materials, and pharmaceuticals. Provides an overview of many state-of-the-art modelling techniques, including CoMFA, molecular dynamics, de novo ligand design, QSAR, molecular orbital methods, and genetic algorithms. Includes computational studies of pharmacokinetic properties such as transport and metabolism. Describes modelling of interfacial phenomena, including organic and inorganic surfaces.
目次
- 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
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