Biomedical Engineering Reference
In-Depth Information
107. Gleeson MP (2008) Generation of a set of simple, interpretable ADMET rules of thumb. J
Med Chem 51:817-834
108. Ekins S, Andreyev S, Ryabov A, Kirillov E, Rakhmatulin EA, Sorokina S, Bugrim A,
Nikolskaya T (2006) A combined approach to drug metabolism and toxicity assessment.
Drug Metab Dispos 34:495-503
109. Ekins S, Bugrim A, Brovold L, Kirillov E, Nikolsky Y, Rakhmatulin E, Sorokina S, Ryabov
A, Serebryiskaya T, Melnikov A, Metz J, Nikolskaya T (2006) Algorithms for network
analysis in systems-ADME/Tox using the MetaCore and MetaDrug platforms. Xenobiotica
36:877-901
110. Obrezanova O, Csanyi G, Gola JMR, Segall MD (2007) Gaussian processes: a method for
automatic QSAR modeling of ADME properties. J Chem Inf Model 47:1847-1857
111. Li H, Zheng M, Luo X, Zhu W, Jiang H, Begley TP (2007) Drug Discovery and Develop-
ment: Computational Approaches. Wiley Encyclopedia of Chemical Biology. John Wiley &
Sons, Inc
112. Garg D, Gandhi T, Gopi Mohan C (2008) Exploring QSTR and toxicophore of hERG K+
channel blockers using GFA and HypoGen techniques. J Mol Graphics Modell 26:966-976
113. Ekins S (2003) In silico approaches to predicting drug metabolism, toxicology and beyond.
Biochem Soc Trans 31:611-614
114. Kier L, Hall L (2005) The prediction of ADMET properties using structure information
representations. Chem Biodivers 2:1428-1437
115. Oprea TI, Matter H (2004) Integrating virtual screening in lead discovery. Curr Opin Chem
Biol 8:349-358
116. Li H, Yap C, Ung C, Xue Y, Li Z, Han L, Lin H, Chen Y (2007) Machine learning approaches
for predicting compounds that interact with therapeutic and ADMET related proteins. J
Pharm Sci 96:2838-2860
117. Nisius B, Goller AH (2009) Similarity-based classifier using topomers to provide a knowl-
edge base for hERG channel inhibition. J Chem Inf Model 49:247-256
118. Mu˜oz-Caro C, Ni˜o A (2002) The nature of the receptor site for the reversible K+ channel
blocking by aminopyridines. Biophys Chem 96:1-14
119. Turabekova M, Rasulev B, Levkovich M, Abdullaev N, Leszczynski J (2008) Aconitum and
Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels: AM1/DFT
electronic structure investigations and QSAR studies. Comput Biol Chem 32:88-101
120. Gillespie D (2008) Energetics of divalent selectivity in a calcium channel: the ryanodine
receptor case study. Biophys J 94:1169-1184
121. Luzhkov VB, Nilsson J, ˚ rhem P, ˚ qvist J (2003) Computational modelling of the open-state
Kv1.5 ion channel block by bupivacaine. Biochim Biophys Acta Protein Proteonomics
1652:35-51
122. Awasthi A, Yadav A (2007) Phenylalkylamines as calcium channel blockers. J Chem Sci
11:565-570
123. Santarelli VP, Eastwood AL, Dougherty DA, Ahern CA, Horn R (2007) Calcium block of
single sodium channels: role of a pore-lining aromatic residue. Biophys J 93:2341-2349
124. Thomas M, Jayatilaka D, Corry B (2007) The predominant role of coordination number in
potassium channel selectivity. Biophys J 93:2635-2643
125. Yadav A, Awasthi A, Rao NK (2009) Mechanistic aspects of benzothiazepines: a class of
antiarrhythmic drugs. Eur J Med Chem 44:1-6
126. Zhou Y, Morais-Cabral JH, Kaufman A, MacKinnon R (2001) Chemistry of ion coordination
and hydration revealed by a K+ channel-Fab complex at 2.0 ˚ resolution. Nature 414:43-48
127. Bucher D, Raugei S, Guidoni L, Dal Peraro M, Rothlisberger U, Carloni P, Klein ML (2006)
Polarization effects and charge transfer in the KcsA potassium channel. Biophys Chem
124:292-301
128. Bucher D, Guidoni L, Rothlisberger U (2007) The protonation state of the Glu-71/Asp-80
residues in the KcsA potassium channel: a first-principles QM/MM molecular dynamics
study. Biophys J 93:2315-2324
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