Free Energy Calculations in Rational Drug Design

Front Cover
M. Rami Reddy, Mark D. Erion
Springer Science & Business Media, Dec 31, 2001 - Mathematics - 384 pages
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Free energy calculations represent the most accurate computational method available for predicting enzyme inhibitor binding affinities. Advances in computer power in the 1990s enabled the practical application of these calculations in rationale drug design. This book represents the first comprehensive review of this growing area of research and covers the basic theory underlying the method, numerous state of the art strategies designed to improve throughput and dozen examples wherein free energy calculations were used to design and evaluate potential drug candidates.
 

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Contents

I
xxi
III
xxii
IV
1
V
2
VII
7
IX
12
X
17
XI
20
LXVI
223
LXVII
226
LXVIII
228
LXIX
230
LXX
236
LXXI
237
LXXII
241
LXXIII
244

XII
24
XIII
26
XIV
29
XV
35
XVIII
37
XIX
38
XX
40
XXI
48
XXII
49
XXIII
53
XXIV
61
XXV
64
XXVI
66
XXVII
70
XXVIII
72
XXIX
75
XXX
77
XXXI
85
XXXII
87
XXXIII
95
XXXIV
98
XXXV
113
XXXVII
117
XXXIX
119
XL
124
XLI
130
XLII
135
XLIII
141
XLIV
144
XLV
151
XLVI
153
XLVIII
155
XLIX
157
LI
164
LII
169
LIII
171
LV
180
LVI
182
LVII
186
LVIII
188
LIX
189
LX
193
LXI
194
LXII
198
LXIII
201
LXIV
216
LXV
217
LXXIV
246
LXXV
248
LXXVI
251
LXXVII
253
LXXVIII
256
LXXIX
262
LXXX
268
LXXXI
274
LXXXII
276
LXXXIII
277
LXXXIV
283
LXXXV
285
LXXXVI
287
LXXXVII
290
LXXXVIII
293
LXXXIX
294
XC
297
XCI
302
XCII
311
XCIII
315
XCIV
317
XCV
320
XCVI
329
XCVII
333
XCVIII
334
XCIX
336
C
338
CI
339
CII
341
CIV
342
CV
343
CVI
344
CVII
348
CVIII
352
CIX
353
CX
354
CXI
357
CXII
358
CXIII
359
CXIV
363
CXV
364
CXVI
366
CXVII
371
CXVIII
374
CXIX
375
CXX
377
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About the author (2001)

Reddy is with Metabasis Therapeutic, Inc.

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