New PDF release: Advances in Molecular Similarity, Volume 1 (Advances in

By R. CarbA?-Dorca, P.G. Mezey

ISBN-10: 0080552714

ISBN-13: 9780080552712

ISBN-10: 0762301317

ISBN-13: 9780762301317

The purpose of this article is to supply stories and monographs on subject matters regarding molecular similarity, starting from the basic actual houses underlying molecular behaviour to purposes in industrially vital fields reminiscent of pharmaceutical drug layout and molecular engineering. The editors wish that this sequence will inspire new principles and methods, aid to systematize the swiftly amassing new chemical details, and make chemistry larger understood and higher utilized.

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Extra resources for Advances in Molecular Similarity, Volume 1 (Advances in Molecular Similarity) (Advances in Molecular Similarity)

Sample text

A reliable measure of similarity between two quantum-chemical systems has to possess certain characteristics, namely: • general applicability; • lack of dependence on any information other than that already contained in the electronic wavefunctions of the two systems; • physical meaningfulness and interpretability; • synmietry with respect to the interchange of the two systems; • low computational cost; • a well-defined dependence on the mutual orientation of the two systems. ^ These researchers have quantified the similarity between two molecular structures with an index involving their respective electron densities.

J. 1. Quantum Chemistry Program Exchange, Program 506. , 1989,9. P J. Am. Chem. Soc. 1985,107, 3902. A. / Chem. Phys. 1969,51, 2657. A. , Pittsburgh, PA. ; Eraser, T. Trans. Roy Soc. Edinburgh 1868-1869, 25. 151. (b) Overton, E. Z. Physikol. Chem. 1897, 22, 189. (c) Meyer, H. Arch. Exptl. Pathol. Pharmakol. 1899, 42, 109. (d) Traube, T. Arch. Ges. Physiol. 1904, 105, 541. (e) Moore, W. Science 1919, 49, 572. P Chem. Rev. 1935,17,125. C. J. Appl. Chem. (London) 1954, ^, 41. (h) Hansch, C ; Fujita, T.

37. M. Int. J. Quant. Chem. 1983,2i, 1643. 38. ; Moreno, V. ; Elsevier: Amsterdam, 1983. 39. ; Lapefta, F ; Manaut, F Quant. -Act. Relat. 1986,5,54. 40. ; dc la Torre, R. J. Mol. Struct. (Theochem) 1988,170, 41. G. Eur. J. Med. Chem. 1988, 23,1. 42. ; Kluwer Academic: Dordrecht, 1990. 43. A. Quantum Chemistry; University Science Books: Mill Valley, CA, 1983. Quantum Molecular Similarity Measures 44. 45. 46. 47. 48. 49. 50. 51. 52. 53. 54. 55. 56. 57. 58. 59. 60. 61. 62. 63. 64. 65. 66. 67. 68. 69.

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Advances in Molecular Similarity, Volume 1 (Advances in Molecular Similarity) (Advances in Molecular Similarity) by R. CarbA?-Dorca, P.G. Mezey

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