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

Content: Current approaches in computer-aided molecular design / Bruce R. Gelin -- Molecular modeling and quantitative structure-activity relationship studies in pursuit of highly potent substituted octanoamide angiotensin II receptor antagonists / Donald B. Boyd, Alan D. Palkowitz, K. Jeff Thrasher, Kenneth L. Hauser, Celia A. Whitesitt, Jon K. Reel, Richard L. Simon, William Pfeifer, Sherryl L. Lifer, Kumiko Takeuchi, Vasu Vasudevan, Aaron D. Kossoy, Jack B. Deeter, Mitchell I. Steinberg, Karen M. Zimmerman, Sally A. Wiest, and Winston S. Marshall -- Structure-based design of human immunodeficiency virus-1 protease inhibitors : correlating calculated energy with activity / M. Katharine Holloway and Jenny M. Wai -- From maps to models : a concerted computational approach to analysis of the structure-activity relationships of amiloride analogues / Carol A. Venanzi, Ronald A. Buono, William J. Skawinski, Thomas J. Busanic, Thomas J. Venanzi, Randy J. Zauhar, and Victor B. Luzhkov -- De novo design : ligand construction and prediction of affinity / Tudor I. Oprea, Chris M.W. Ho, and Garland R. Marshall -- De novo design of highly diverse structures complementary to enzyme binding sites : application to thermolysin / Regine S. Bohacek and Colin McMartin -- Computer-aided design of new drugs based on retrometabolic concepts / Nicholas Bodor and Ming-Ju Huang -- Molecular mechanics and dynamics studies on amide-modified backbones in antisense oligodeoxynucleotides / R.M. Wolf, V. Fritsch, A. De Mesmaeker, J. Lebreton, and A. Waldner -- Simulations of drug diffusion in biomembranes / Terry R. Stouch, Howard E. Alper, and Donna Bassolino -- Genetic algorithm based method to design a primary screen for antirhinovirus agents / E.P. Jaeger, D.C. Pevear, P.J. Felock, G.R. Russo, and A.M. Treasurywala -- Semiempirical quantum chemical probes of the mechanism of chorismate mutase / Stephen B. Bowlus -- Rational design of novel ergosterol biosynthesis inhibitor fungicides / Charles H. Reynolds and Steven H. Shaber -- Design and synthesis of 5,6-dihydro-4H-1,3,4-oxadiazines as potential octopaminergic pesticides / Mark A. Dekeyser, W. Ashley Harrison, Paul T. McDonald, G.W. Angle, Jr., Saad M.M. Ismail, and Roger G.H. Downer -- 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) / Richard J. Petroski and Roy Vaz -- Predicting activity of protoporphyrinogen oxidase inhibitors by computer-aided molecular modeling / Krishna N. Reddy, Ujjana B. Nandihalli, Hee Jae Lee, Mary V. Duke, and Stephen O. Duke -- Experimental design in organic synthesis / Lawrence H. Brannigan, Mark V. Grieshaber, and Dora M. Schnur -- Use of predictive toxicology in the design of new chemicals / Vijay K. Gombar and Kurt Enslein -- Comparison of in vivo and in vitro toxicity tests from co-inertia analysis / James Devillers and Daniel Chessel -- Combined use of linear and nonlinear multivariate analyses in structure-activity relationship studies : application to chemoreception / Daniel Domine, James Devillers, Maurice Chastrette, and Jean-Christophe Doré -- Comparative quantitative structure-activity relationship : insect versus vertebrate cholinesterase / Corwin Hansch -- Effect of tautomeric equilibria on hydrophobicity as measured by partition coefficients / Albert J. Leo -- Structural analysis of carbyne network polymers / Scott A. Best, Patricia A. Bianconi, and Kenneth M. Merz, Jr. -- Computer simulation of polyelectrolyte adsorption on mineral surfaces / Susan Fitzwater -- Simulating the behavior of organic molecules in zeolites / C.M. Freeman, D.W. Lewis, T.V. Harris, A.K. Cheetham, N.J. Henson, P.A. Cox, A.M. Gorman, S.M. Levine, J.M. Newsam, E. Hernandez, and C.R.A. Catlow -- Valence bond charge transfer theory for predicting nonlinear optical properties of organic materials / William A. Goddard, III, Daqi Lu, Guanhua Chen, and Joe W. Perry -- Theoretical study of the nitriding process on Cr(100), Fe(100), and Ni(100) surfaces / Hansong Cheng, David B. Reiser, Paul M. Mathias, Kenneth Baumert, and Sheldon W. Dean, Jr. -- Computational analysis of azine-N-oxides as energetic materials / James P. Ritchie -- Genetic algorithmic approach for computer-aided molecular design / Venkat Venkatasubramanian, King Chan, and James M. Caruthers.