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 ways in computer-aided molecular layout / Bruce R. Gelin --
Molecular modeling and quantitative structure-activity dating reports 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 okay. 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 strength 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 various constructions complementary to enzyme binding websites : program to thermolysin / Regine S. Bohacek and Colin McMartin --
Computer-aided layout of recent medicines in line with retrometabolic recommendations / Nicholas Bodor and Ming-Ju Huang --
Molecular mechanics and dynamics stories 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 dependent option to layout a first-rate display 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 capability 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 through "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 via 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 recent 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 reviews : program 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 --
impression of tautomeric equilibria on hydrophobicity as measured via partition coefficients / Albert J. Leo --
Structural research of carbyne community polymers / Scott A. top, 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 method 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 method for computer-aided molecular layout / Venkat Venkatasubramanian, King Chan, and James M. Caruthers.

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L-685,434 (1) as modeled in the native enzyme active site. A molecular surface is included to illustrate the fit of the inhibitor in the active site cavity. ; ACS Symposium Series; American Chemical Society: Washington, DC, 1995. 3. 45 nM) but enhanced cell potency (CIC95 = 12 nM) which was the first safety assessment candidate in this program (77). Unfortunately, it failed in safety assessment due to hepatotoxicity. When a subsequent X-ray structure was solved for the complex of 2 with HIV-1 protease (77), it was clear that we had accurately modeled the bound conformation for this inhibitor as shown in Figure 3.

Marshall, W. ; Palkowitz, A. ; Steinberg, M. ; Whitesitt, C. A. 0, June 2, 1993. 53. Thrasher, K. ; Boyd, D. ; Marshall, W. ; Palkowitz, A. ; Steinberg, M. ; Whitesitt, C. A. 5, June 2, 1993. ; ACS Symposium Series; American Chemical Society: Washington, DC, 1995. ch002 34 COMPUTER-AIDED MOLECULAR DESIGN 54. Reel, J. ; Simon, R. ; Whitesitt, C. ; Lifer, S. ; Steinberg, M. ; Palkowitz, A. ; Thrasher, K. ; Hauser, K. ; Zimmerman, Κ. ; Wiest, S. ; Boyd, D. ; Marshall, W. S. Abstracts of Papers, 207th American Chemical Society National Meeting, March 13-18, 1994, San Diego, CA, MEDI 206.

44. Bovy, P. ; Reitz, D. ; Collins, J. ; Chamberlain, T. ; Olins, G. ; Corpus, V. ; McMahon, E. ; Palomo, Μ. ; Koepke, J. ; Smits, G. ; McGraw, D. ; Gaw, J. F. J. Med. Chem. 1993, 36, 101-110. 45. Greenlee, W. ; Mantlo, Ν. , Eds. Bioorg. Med. Chem. Lett. 1994, 4 (1), 1-222. 46. Ohlstein, E. ; Brooks, D. ; Ruffolo, R. ; Edwards, R. M. J. Pharmacol. Exp. Ther. 1992, 262, 595-601. 47. ; Rampersaud, Α. ; Steinberg, M. ; Boyd, D. B. J. Med. Chem. 1992, 35, 2658-2667. 48. ; Rampersaud, Α. ; Steinberg, M.

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