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.

lgrsnf/L:\ACS Symposium\0589. Computer-Aided Molecular Design (1995).pdf

nexusstc/Computer-Aided Molecular Design: Applications in Agrochemicals, Materials, and Pharmaceuticals/aeaa959b7b999d3083d6d77e3e4aee67.pdf

Computer-aided Molecular Design: Applications In Agrochemicals, Materials, And Pharmaceuticals (acs Symposium Series)

CHARLES H. REYNOLDS; M. KATHARINE HOLLOWAY; HAROLD K. COX; Bruce R. Gelin; 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; Winston S. Marshall; Jenny M. Wai; Carol A. Venanzi; Ronald A. Buono; William J. Skawinski; Thomas J. Busanic; Thomas J. Venanzi; Randy J. Zauhar; Victor B. Luzhkov; Tudor I. Oprea; Chris M. W. Ho; Garland R. Marshall; Regine S. Bohacek; Colin McMartin; Nicholas Bodor; Ming-Ju Huang; R. M. Wolf; V. Fritsch; A. De Mesmaeker; J. Lebreton; A. Waldner; Terry R. Stouch; Howard E. Alper; Donna Bassolino; E. P. Jaeger; D. C. Pevear; P. J. Felock; G. R. Russo; A. M. Treasurywala; Stephen B. Bowlus; Steven H. Shaber; Mark A. Dekeyser; W. Ashley Harrison; Paul T. McDonald; G. W. Angle; Saad M. M. Ismail; Roger G. H. Downer; Richard J. Petroski; Roy Vaz; Krishna N. Reddy; Ujjana B. Nandihalli; Hee Jae Lee

Charles H Reynolds; M. Katharine Holloway; Harold K Cox; American Chemical Society Division of Computers in Chemistry; American Chemical Society Division of Agrochemicals; American Chemical Society Meeting (207th : 1994 : San Diego, Calif)

Charles H Reynolds; M. Katharine Holloway; Harold K Cox; American Chemical Society Division of Agrochemicals; American Chemical Society Division of Computers in Chemistry; American Chemical Society

Charles H Reynolds; Harold K Cox; M. Katharine Holloway; American Chemical Society Meeting; American Chemical Society Division of Agrochemicals

Charles H. Reynolds, editor; M. Katharine Holloway, editor; Harold K. Cox, editor

Charles H. Reynolds, M. Katharine Holloway, and Harold K. Cox (Eds.)

Charles H. Reynolds; Katharine M. Holloway; Harold K. Cox

Wiley-vch

ACS symposium series ;, 589, Washington, DC, District of Columbia, 1995

ACS symposium series, 589, Place of publication not identified, 1995

American Chemical Society, Washington, DC, 1995

United States, United States of America

1995 mar 31

lg1014769

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Includes bibliographical references and indexes.
"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".

<br>
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 modeling 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 modeling of interfacial phenomena, including organic and inorganic surfaces.

This study chronicles recent successes in applying computer-aided molecular design to development of new agrochemicals, materials and pharmaceuticals. It includes examples where molecular modelling has been used to design potent and safe pesticides with specifically-targeted modes of action.

2013-09-09