An Introduction to Chemoinformatics (Google eBook)

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Springer Science & Business Media, Sep 4, 2007 - Computers - 256 pages
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Chemoinformatics draws upon techniques from many disciplines including computer science, mathematics, computational chemistry and data visualisation to tackle these problems.

This, the first text written specifically for this field, aims to provide an introduction to the major techniques of chemoinformatics. The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second part describes other important topics including molecular similarity and diversity, the analysis of large data sets, virtual screening, and library design. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature.

The book is aimed at graduate students, final-year undergraduates, and professional scientists. No prior knowledge is assumed other than a familiarity with chemistry and some basic mathematical concepts.

  

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Contents

IV
1
V
3
VI
6
VII
8
IX
10
X
12
XI
16
XII
18
LXXXI
107
LXXXII
108
LXXXIII
110
LXXXV
112
LXXXVI
113
LXXXVII
114
LXXXVIII
117
LXXXIX
119

XIII
22
XIV
24
XV
27
XVI
28
XVII
31
XVIII
32
XIX
33
XX
34
XXI
35
XXIII
37
XXIV
38
XXV
39
XXVI
40
XXVII
41
XXIX
43
XXX
45
XXXI
47
XXXII
49
XXXIII
50
XXXIV
52
XXXV
53
XXXVI
54
XXXIX
57
XLI
60
XLII
61
XLIII
62
XLIV
63
XLV
64
XLVII
65
L
67
LII
68
LIV
69
LV
71
LVI
74
LVII
75
LX
78
LXI
79
LXII
81
LXIII
82
LXIV
83
LXVI
85
LXVII
86
LXIX
87
LXX
89
LXXII
94
LXXIII
97
LXXIV
99
LXXV
101
LXXVI
102
LXXVII
103
LXXVIII
105
LXXX
106
XC
120
XCI
121
XCII
124
XCIII
126
XCIV
127
XCV
128
XCVI
131
XCVII
132
XCVIII
135
XCIX
136
C
138
CI
139
CII
141
CIII
143
CIV
145
CV
147
CVII
148
CVIII
150
CIX
153
CX
156
CXI
158
CXII
159
CXIII
160
CXIV
164
CXVI
167
CXVII
172
CXVIII
174
CXIX
175
CXX
176
CXXI
177
CXXII
180
CXXIII
181
CXXIV
183
CXXV
185
CXXVI
186
CXXVII
187
CXXVIII
189
CXXIX
190
CXXX
191
CXXXI
192
CXXXII
194
CXXXIII
195
CXXXIV
196
CXXXV
197
CXXXVI
198
CXXXVII
201
CXXXVIII
203
CXXXIX
207
CXL
211
CXLI
217
CXLII
245
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About the author (2007)

Dr. Andrew Leach" is a Group Leader in Computational Chemistry and Informatics at Glaxo Wellcome Research and Development.

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