Computer-Aided Molecular Design. Applications in by Charles H. Reynolds, Katharine M. Holloway, Harold K. Cox

By Charles H. Reynolds, Katharine M. Holloway, Harold K. Cox

content material: present methods in computer-aided molecular layout / Bruce R. Gelin --
Molecular modeling and quantitative structure-activity courting experiences in pursuit of hugely powerful substituted octanoamide angiotensin II receptor antagonists / Donald B. Boyd, Alan D. Palkowitz, ok. Jeff Thrasher, Kenneth L. Hauser, Celia A. Whitesitt, Jon ok. 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 layout of human immunodeficiency virus-1 protease inhibitors : correlating calculated power with job / M. Katharine Holloway and Jenny M. Wai --
From maps to types : a concerted computational method of research 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 layout : ligand development and prediction of affinity / Tudor I. Oprea, Chris M.W. Ho, and Garland R. Marshall --
De novo layout of hugely different buildings complementary to enzyme binding websites : program to thermolysin / Regine S. Bohacek and Colin McMartin --
Computer-aided layout of recent medications in response to retrometabolic options / Nicholas Bodor and Ming-Ju Huang --
Molecular mechanics and dynamics reports 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 set of rules established strategy to layout a first-rate monitor for antirhinovirus brokers / 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 layout of novel ergosterol biosynthesis inhibitor fungicides / Charles H. Reynolds and Steven H. Shaber --
layout and synthesis of 5,6-dihydro-4H-1,3,4-oxadiazines as power octopaminergic insecticides / Mark A. Dekeyser, W. Ashley Harrison, Paul T. McDonald, G.W. perspective, Jr., Saad M.M. Ismail, and Roger G.H. Downer --
Insect aggregation pheromone reaction synergized by way of "host-type" volatiles : molecular modeling facts for shut proximity binding of pheromone and coattractant in Carpophilushemipterus (L.) (Coleoptera : Nitidulidae) / Richard J. Petroski and Roy Vaz --
Predicting job of protoporphyrinogen oxidase inhibitors through computer-aided molecular modeling / Krishna N. Reddy, Ujjana B. Nandihalli, Hee Jae Lee, Mary V. Duke, and Stephen O. Duke --
Experimental layout in natural synthesis / Lawrence H. Brannigan, Mark V. Grieshaber, and Dora M. Schnur --
Use of predictive toxicology within the layout of latest chemical compounds / Vijay okay. Gombar and Kurt Enslein --
comparability of in vivo and in vitro toxicity assessments from co-inertia research / James Devillers and Daniel Chessel --
mixed use of linear and nonlinear multivariate analyses in structure-activity dating experiences : software to chemoreception / Daniel Domine, James Devillers, Maurice Chastrette, and Jean-Christophe Doré --
Comparative quantitative structure-activity courting : insect as opposed to vertebrate cholinesterase / Corwin Hansch --
impact of tautomeric equilibria on hydrophobicity as measured via partition coefficients / Albert J. Leo --
Structural research of carbyne community polymers / Scott A. most sensible, Patricia A. Bianconi, and Kenneth M. Merz, Jr. --
desktop simulation of polyelectrolyte adsorption on mineral surfaces / Susan Fitzwater --
Simulating the habit of natural 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 cost move conception for predicting nonlinear optical homes of natural fabrics / William A. Goddard, III, Daqi Lu, Guanhua Chen, and Joe W. Perry --
Theoretical research of the nitriding procedure 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 research of azine-N-oxides as full of life fabrics / James P. Ritchie --
Genetic algorithmic technique for computer-aided molecular layout / Venkat Venkatasubramanian, King Chan, and James M. Caruthers.

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Manual to SYBYL Molecular Modeling Software, Tripos Associates: 1699 Hanley Road, St. Louis, MO, 1992. 65. Boyd, D. B. In Reviews in Computational Chemistry, Lipkowitz, Κ. ; Boyd, D. ; VCH Publishers: New York, NY, 1994; Vol. 5, pp 381-428. 66. ; Leo, A. Substituent Constants for Correlation Analysis in Chemistry and Biology, Wiley-Interscience: New York, NY, 1979. 67. Leo, A. J. ; Sammes, P. ; Taylor, J. ; Ramsden, C. ; Pergamon Press: Oxford, UK, 1990; Vol. 4, pp 295-319. 68. : 18500 Von Karman Avenue, Irvine, CA, 1991.

Reel, J. ; Simon, R. ; Steinberg, M. ; Whitesitt, C. A. S. Patent 5073566, 1991, European Patent Application 438869, 1991; Canadian Patent Application 2030961, 1991. 50. ; Gesellschen, P. ; Steinberg, M. , unpublished work. 51. Steinberg, M. ; Palkowitz, A. ; Thrasher, K. ; Reel, J. ; Zimmerman, K. ; Whitesitt, C. ; Simon, R. ; Hauser, K. ; Lifer, S. ; Wiest, S. ; Bemis, K. ; Deeter, J. ; Marshall, W. ; Boyd, D. B. Bioorg. Med. Chem. Lett. 1994, 4, 51-56. 52. Thrasher, K. ; Boyd, D. ; Marshall, W.

Price, W. ; Wong, P. ; Wexler, R. ; Timmermans, P. B. M. W. M. Med. Res. Rev. 1992, 12, 149-191. 39. Bovy, P. ; Collins, J. ; Olins, G. ; McMahon, E. ; Hutton, W. C. J. Med. Chem. 1991, 34, 2410. 40. ; Whitebread, S. J. Med. Chem. 1991, 34, 3105-3114. 41. Bradbury, R. ; Allott, C. ; Major, J. ; Masek, B. ; Oldham, Α. ; Pearce, R. ; Revill, J. ; Roberts, D. ; Russell, S. T. J. Med. Chem. 1992, 35, 4027-4038. 42. Atwal, K. ; Ahmed, S. ; Bird, J. ; Delaney, C. ; Dickinson, Κ. E. ; Ferrara, F. ; Miller, Α.

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