Computer-aided molecular design : applications in agrochemicals, materials, and pharmaceuticals /

Computer-aided molecular design : applications in agrochemicals, materials, and pharmaceuticals /

Saved in:
Bibliographic Details
Imprint:Washington, DC : American Chemical Society, 1995.
Description:1 online resource (452 pages) : illustrations.
Language:English
Series:ACS symposium series, 1947-5918 ; 589
ACS symposium series ; 589.
Subject:
Agricultural chemicals -- Design -- Computer simulation.
Computer-aided design.
Drugs -- Design -- Computer simulation.
Molecular structure -- Computer simulation.
Organic compounds -- Design -- Computer simulation.
QSAR (Biochemistry)
Molecules -- Models.
Angiotensins -- Identification.
Protease inhibitors -- Design.
Amiloride -- Structure.
Ligands -- Structure.
Ligands -- Synthesis.
Metalloproteinases -- Analysis.
Drugs -- Computer-aided design.
Drugs -- Diffusion rate.
Bioavailability -- Analysis.
Rhinoviruses -- Treatment.
Genetic algorithms -- Utilization.
Antisense RNA -- Analysis.
Ergosterol -- Inhibitors.
Fungicides -- Computer-aided design.
Pesticides -- Computer-aided design.
Pesticides -- Synthesis.
Pheromones -- Utilization.
Herbicides -- Computer-aided design.
Organic compounds -- Synthesis -- Design.
Toxicity testing -- Monitoring.
Chemical senses -- Analysis.
Cholinesterase-inhibiting insecticides.
Partition coefficient (Chemistry) -- Measurement.
Carbynes -- Structure.
Polyelectrolytes -- Absorption and adsorption -- Computer simulation.
Zeolites -- Behavior -- Computer simulation.
Nitriding -- Analysis.
Surface chemistry.
Azines -- Analysis.
Chemistry, Pharmaceutical.
Computers.
Models, Molecular.
Agrochemicals -- chemical synthesis.
Drug Design.
Quantitative Structure-Activity Relationship.
Angiotensins -- analysis.
Protease Inhibitors.
Amiloride -- chemistry.
Ligands.
Metalloproteases -- analysis.
Biological Availability.
Rhinovirus -- drug effects.
RNA, Antisense -- analysis.
Ergosterol -- antagonists & inhibitors.
Fungicides, Industrial.
Pesticides -- chemical synthesis.
Pheromones.
Herbicides.
Toxicity Tests -- methods.
Polyelectrolytes -- metabolism.
Zeolites -- analysis.
Surface Properties.
Format: E-Resource Book
Local Note:American Chemical Society, ACS Symposium Series eBooks - 1995 Front Files.
URL for this record:http://pi.lib.uchicago.edu/1001/cat/bib/12565036
Hidden Bibliographic Details
Other authors / contributors:Reynolds, Charles H., 1957- editor. Rohm and Haas Company.
Holloway, M. Katharine, 1957- editor. Merck Research Laboratories.
Cox, Harold K., 1946- editor. Zeneca Ag Products.
American Chemical Society. Meeting (207th : 1994 : San Diego, Calif.)
American Chemical Society. Division of Agrochemicals, sponsoring body.
American Chemical Society. Division of Computers in Chemistry, sponsoring body.
ISBN:9780841215146
Notes:"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 13-18, 1994".
Distributed in print by Oxford University Press.
Includes bibliographical references and index.
Description based on publisher-supplied information and home-page.
Other form:Original 9780841231603 (alk. paper)
Online version
Original 0841231605 (alk. paper)
Standard no.:bk-1995-0589
Table of Contents:
  • Current Approaches in Computer-Aided Molecular Design / Gelin, Bruce R. / http://dx.doi.org/10.1021/bk-1995-0589.ch001
  • Molecular Modeling and Quantitative Structure-Activity Relationship Studies in Pursuit of Highly Potent Substituted Octanoamide Angiotensin II Receptor Antagonists / Boyd, Donald B., Current address: Department of Chemistry, Indiana University-Purdue University at Indianapolis, 402 North Blackford Street, Indianapolis, IN 46202-3274; Palkowitz, Alan D.; Thrasher, K. Jeff; Hauser, Kenneth L.; Whitesitt, Celia A.; Reel, Jon K.; Simon, Richard L.; Pfeifer, William; Lifer, Sherryl L.; Takeuchi, Kumiko; Vasudevan, Vasu; Kossoy, Aaron D.; Deeter, Jack B.; Steinberg, Mitchell I.; Zimmerman, Karen M.; Wiest, Sally A.; Marshall, Winston S. / http://dx.doi.org/10.1021/bk-1995-0589.ch002
  • Structure-Based Design of Human Immunodeficiency Virus-1 Protease Inhibitors: Correlating Calculated Energy with Activity / Holloway, M. Katharine; Wai, Jenny M. / http://dx.doi.org/10.1021/bk-1995-0589.ch003
  • From Maps to Models: A Concerted Computational Approach to Analysis of the Structure-Activity Relationships of Amiloride Analogues / Venanzi, Carol A., Department of Chemical Engineering, Chemistry, and Environmental Science, New Jersey Institute of Technology, Newark, NJ 07102; Buono, Ronald A., Department of Chemical Engineering, Chemistry, and Environmental Science, New Jersey Institute of Technology, Newark, NJ 07102; Skawinski, William J., Department of Chemical Engineering, Chemistry, and Environmental Science, New Jersey Institute of Technology, Newark, NJ 07102; Busanic, Thomas J., Department of Chemical Engineering, Chemistry, and Environmental Science, New Jersey Institute of Technology, Newark, NJ 07102; Venanzi, Thomas J., Department of Chemistry, College of New Rochelle, New Rochelle, NY 10805; Zauhar, Randy J., Biotechnology Institute and Department of Molecular and Cell Biology, 519 Wartik Laboratory, Pennsylvania State University, University Park, PA 16802, Current address: Tripos Associates, Inc., St. Louis, MO 63144; Luzhkov, Victor B., Current address: Institute of Chemical Physics, Chernogolovka, Moscow Region, Russia 142432 / http://dx.doi.org/10.1021/bk-1995-0589.ch004
  • De Novo Design: Ligand Construction and Prediction of Affinity / Oprea, Tudor I.; Ho, Chris M. W.; Marshall, Garland R. / http://dx.doi.org/10.1021/bk-1995-0589.ch005
  • De Novo Design of Highly Diverse Structures Complementary to Enzyme Binding Sites: Application to Thermolysin / Bohacek, Regine S.; McMartin, Colin / http://dx.doi.org/10.1021/bk-1995-0589.ch006
  • Computer-Aided Design of New Drugs Based on Retrometabolic Concepts / Bodor, Nicholas; Huang, Ming-Ju / http://dx.doi.org/10.1021/bk-1995-0589.ch007
  • Molecular Mechanics and Dynamics Studies on Amide-Modified Backbones in Antisense Oligodeoxynucleotides / Wolf, R. M.; Fritsch, V.; De Mesmaeker, A.; Lebreton, J.; Waldner, A. / http://dx.doi.org/10.1021/bk-1995-0589.ch008
  • Simulations of Drug Diffusion in Biomembranes / Stouch, Terry R.; Alper, Howard E., Current address: Moldyn Corporation, Cambridge, M A 02138; Bassolino, Donna / http://dx.doi.org/10.1021/bk-1995-0589.ch009
  • Genetic Algorithm Based Method To Design a Primary Screen for Antirhinovirus Agents / Jaeger, E. P., Current address: 3-Dimensional Pharmaceuticals, 3700 Market Street, Philadelphia, PA 19104; Pevear, D. C.; Felock, P. J., Current address: Merck Research Laboratories, Division of Merck and Company, Inc., West Point, PA 19486; Russo, G. R., Current address: Virogenetics Corporation, 465 Jordan Road, Troy, NY 12180; Treasurywala, A. M. / http://dx.doi.org/10.1021/bk-1995-0589.ch010
  • Semiempirical Quantum Chemical Probes of the Mechanism of Chorismate Mutase / Bowlus, Stephen B. / http://dx.doi.org/10.1021/bk-1995-0589.ch011
  • Rational Design of Novel Ergosterol Biosynthesis Inhibitor Fungicides / Reynolds, Charles H.; Shaber, Steven H. / http://dx.doi.org/10.1021/bk-1995-0589.ch012
  • Design and Synthesis of 5,6-Dihydro-4H-l,3,4-oxadiazines as Potential Octopaminergic Pesticides / Dekeyser, Mark A., Research Laboratories, Uniroyal Chemical Ltd., Guelph, Ontario N1H 6N3, Canada; Harrison, W. Ashley, Research Laboratories, Uniroyal Chemical Ltd., Guelph, Ontario N1H 6N3, Canada; McDonald, Paul T., New Product Research, Uniroyal Chemical Inc., Bethany, CT 06525; Angle, G. W., New Product Research, Uniroyal Chemical Inc., Bethany, CT 06525; Ismail, Saad M. M., Biology Department, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada; Downer, Roger G. H., Biology Department, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada / http://dx.doi.org/10.1021/bk-1995-0589.ch013
  • 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) / Petroski, Richard J., Bioactive Constituents Research, National Center for Agricultural Utilization Research, Agricultural Research Service, U. S. Department of Agriculture, Peoria, IL 61604; Vaz, Roy, Marion Merrell Dow, Cincinnati, OH 45242 / http://dx.doi.org/10.1021/bk-1995-0589.ch014
  • Predicting Activity of Protoporphyrinogen Oxidase Inhibitors by Computer-Aided Molecular Modeling / Reddy, Krishna N.; Nandihalli, Ujjana B., Current address: Hazleton Laboratories, Madison, WI53707; Lee, Hee Jae; Duke, Mary V.; Duke, Stephen O. / http://dx.doi.org/10.1021/bk-1995-0589.ch015
  • Experimental Design in Organic Synthesis / Brannigan, Lawrence H.; Grieshaber, Mark V.; Schnur, Dora M. / http://dx.doi.org/10.1021/bk-1995-0589.ch016
  • Use of Predictive Toxicology in the Design of New Chemicals / Gombar, Vijay K.; Enslein, Kurt / http://dx.doi.org/10.1021/bk-1995-0589.ch017
  • Comparison of In Vivo and In Vitro Toxicity Tests from Co-inertia Analysis / Devillers, James, Centre de Traitement de l'Information Scientifique, 21 rue de la Bannière, 69003 Lyons, France; Chessel, Daniel, Université Lyons-I, Unité de Recherche Associée, Centre National de la Recherche Scientifique 1451, 43 Boulevard du 11 Novembre 1918, 69622 Villeurbanne Cedex, France / http://dx.doi.org/10.1021/bk-1995-0589.ch018
  • Combined Use of Linear and Nonlinear Multivariate Analyses in Structure-Activity Relationship Studies: Application to Chemoreception / Domine, Daniel, Centre de Traitement de l'Information Scientifique, 21 rue de la Bannière, 69003 Lyons, France, Université Lyons-I, Unité de Recherche Associée, Centre National de la Recherche Scientifique 463, 43 Boulevard du 11 Novembre 1918, 69622 Villeurbanne Cedex, France; Devillers, James, Centre de Traitement de l'Information Scientifique, 21 rue de la Bannière, 69003 Lyons, France; Chastrette, Maurice, Université Lyons-I, Unité de Recherche Associée, Centre National de la Recherche Scientifique 463, 43 Boulevard du 11 Novembre 1918, 69622 Villeurbanne Cedex, France; Doré, Jean-Christophe, Musée National d'Histoire Naturelle, Unité de Recherche Associée, Centre National de la Recherche Scientifique 401, 63 rue de Buffon, 75005 Paris, France / http://dx.doi.org/10.1021/bk-1995-0589.ch019
  • Comparative Quantitative Structure-Activity Relationship: Insect Versus Vertebrate Cholinesterase / Hansch, Corwin / http://dx.doi.org/10.1021/bk-1995-0589.ch020
  • Effect of Tautomeric Equilibria on Hydrophobicity as Measured by Partition Coefficients / Leo, Albert J. / http://dx.doi.org/10.1021/bk-1995-0589.ch021
  • Structural Analysis of Carbyne Network Polymers / Best, Scott A.; Bianconi, Patricia A.; Merz, Kenneth M. / http://dx.doi.org/10.1021/bk-1995-0589.ch022
  • Computer Simulation of Polyelectrolyte Adsorption on Mineral Surfaces / Fitzwater, Susan / http://dx.doi.org/10.1021/bk-1995-0589.ch023
  • Simulating the Behavior of Organic Molecules in Zeolites / Freeman, C. M., BIOSYM Technologies, Inc., 9685 Scranton Road, San Diego, CA 92121; Lewis, D. W., Davy Faraday Research Laboratory, The Royal Institution, 21 Albemarle Street, London W1X 4BS, England; Harris, T. V., Chevron Research and Technology Company, P.O. Box 1627, Richmond, CA 94802-0627; Cheetham, A. K., Materials Department, University of California, Santa Barbara, CA 93106; Henson, N. J., Materials Department, University of California, Santa Barbara, CA 93106; Cox, P. A., Department of Chemistry, University of Portsmouth, Saint Michaels Building, White Swan Road, Portsmouth P01 2DT, England; Gorman, A. M., BIOSYM Technologies, Inc., 9685 Scranton Road, San Diego, CA 92121; Levine, S. M., BIOSYM Technologies, Inc., 9685 Scranton Road, San Diego, CA 92121, Materials Department, University of California, Santa Barbara, CA 93106; Newsam, J. M., BIOSYM Technologies, Inc., 9685 Scranton Road, San Diego, CA 92121, Materials Department, University of California, Santa Barbara, CA 93106; Hernandez, E., Davy Faraday Research Laboratory, The Royal Institution, 21 Albemarle Street, London W1X 4BS, England; Catlow, C. R. A., Davy Faraday Research Laboratory, The Royal Institution, 21 Albemarle Street, London W1X 4BS, England / http://dx.doi.org/10.1021/bk-1995-0589.ch024
  • Valence Bond Charge Transfer Theory for Predicting Nonlinear Optical Properties of Organic Materials / Goddard, William A.; Lu, Daqi; Chen, Guanhua; Perry, Joe W. / http://dx.doi.org/10.1021/bk-1995-0589.ch025
  • Theoretical Study of the Nitriding Process on Cr(100), Fe(100), and Ni(100) Surfaces / Cheng, Hansong; Reiser, David B.; Mathias, Paul M.; Baumert, Kenneth; Dean, Sheldon W. / http://dx.doi.org/10.1021/bk-1995-0589.ch026
  • Computational Analysis of Azine-N-oxides as Energetic Materials / Ritchie, James P. / http://dx.doi.org/10.1021/bk-1995-0589.ch027
  • Genetic Algorithmic Approach for Computer-Aided Molecular Design / Venkatasubramanian, Venkat; Chan, King; Caruthers, James M. / http://dx.doi.org/10.1021/bk-1995-0589.ch028

Similar Items