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 stories in pursuit of hugely effective substituted octanoamide angiotensin II receptor antagonists / Donald B. Boyd, Alan D. Palkowitz, okay. 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 building and prediction of affinity / Tudor I. Oprea, Chris M.W. Ho, and Garland R. Marshall --
De novo layout of hugely varied buildings complementary to enzyme binding websites : program to thermolysin / Regine S. Bohacek and Colin McMartin --
Computer-aided layout of latest medicines in response to retrometabolic thoughts / Nicholas Bodor and Ming-Ju Huang --
Molecular mechanics and dynamics reviews 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 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 capability octopaminergic insecticides / Mark A. Dekeyser, W. Ashley Harrison, Paul T. McDonald, G.W. attitude, Jr., Saad M.M. Ismail, and Roger G.H. Downer --
Insect aggregation pheromone reaction synergized through "host-type" volatiles : molecular modeling proof 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 substances / Vijay ok. 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 --
influence 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. --
laptop 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 learn of the nitriding approach 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 lively fabrics / James P. Ritchie --
Genetic algorithmic process for computer-aided molecular layout / Venkat Venkatasubramanian, King Chan, and James M. Caruthers.
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7. Navia, Μ. ; Fitzgerald, P. M. ; McKeever, Β. ; Heimbach, J. ; Herber, W. ; Sigal, I. ; Darke, P. ; Springer, J. P. Nature 1989, 337, 615620. 8. Foundling, S. ; Watson, F. ; Pearl, L. ; Sibanda, B. ; Wood, S. ; Blundell, T. ; Valler, M. ; Norey, C. ; Dunn, B. ; Leckie, B. ; Jones, D. ; Szelke, M. Nature 1987, 327, 349-352. 9. ; Padlan, Ε. ; Smith, C. ; Carlson, W. ; Davies, D. R. Proc. Natl. Acad. Sci. USA 1987, 84, 7009-7013. 10. Lyle, T. ; Wiscount, C. ; Guare, J. ; Thompson, W. ; Anderson, P.
Thus, we hoped to improve the correlation, and thus our ability to make accurate predictions, by incorporating some of these effects into our computed energies. Table IV lists the results of some of these calculations. In order to assess the effect of the flexibility of the enzyme active site, we had to employ a different molecular mechanics program and thus a different force field because the program OPTIMOL, within which the M M 2 X force field resides, does not generally allow for flexibility of the protein context molecule.
1990, 33, 1312-1329. 35. Carini, D. ; Duncia, J. ; Johnson, A. ; Chiu, A. ; Price, W. ; Wong, P. ; Timmermans, P. B. M. W. M. J. Med. Chem. 1990, 33, 1330-1336. 36. Timmermans, P. B. M. W. ; Wong, P. ; Chiu, A. ; Herblin, W. F. Trends Pharmacol. Sci. 1991, 12, 55-62. 37. Carini, D. ; Duncia, J. ; Aldrich, P. ; Chiu, A. ; Johnson, A. ; Pierce, M. ; Price, W. ; Santella, J. Β. III; Wells, G. ; Wexler, R. ; Wong, P. ; Timmermans, P. B. M. W. M. J. Med. Chem. 1991, 34, 2525-2547. 38. Duncia, J. ; Carini, D.
Computer-Aided Molecular Design. Applications in Agrochemicals, Materials, and Pharmaceuticals by Charles H. Reynolds, Katharine M. Holloway, Harold K. Cox