Yun-De Xiao

Winston-Salem/Forsyth County Schools — United States

Computer Science · Physical Sciences

13h-index858citations19works0.02yr avg
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Research Topics

Computational Drug Discovery Methods(11), Nicotinic Acetylcholine Receptors Study(5), Analytical Chemistry and Chromatography(4), Receptor Mechanisms and Signaling(4), Cholinesterase and Neurodegenerative Diseases(4)

Publications19 total

Discovery of (2<i>S</i>,3<i>R</i>)-<i>N</i>-[2-(Pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]benzo[<i>b</i>]furan-2-carboxamide (TC-5619), a Selective α7 Nicotinic Acetylcholine Receptor Agonist, for the Treatment of Cognitive Disorders
Journal of Medicinal Chemistry·2012· 49 citedOpen Access
Multiple Interaction Regions in the Orthosteric Ligand Binding Domain of the α7 Neuronal Nicotinic Acetylcholine Receptor
Journal of Chemical Information and Modeling·2012· 8 cited
Analgesic effects mediated by neuronal nicotinic acetylcholine receptor agonists: Correlation with desensitization of α4β2* receptors
European Journal of Pharmaceutical Sciences·2012· 22 cited
Discovery of 3-(5-Chloro-2-furoyl)-3,7-diazabicyclo[3.3.0]octane (TC-6683, AZD1446), a Novel Highly Selective α4β2 Nicotinic Acetylcholine Receptor Agonist for the Treatment of Cognitive Disorders
Journal of Medicinal Chemistry·2012· 33 citedOpen Access
Ligand-based QSAR modeling of neuronal nicotinic receptor data and its impact on drug design
Biochemical Pharmacology·2011
Combinatorial QSAR Modeling of P‐Glycoprotein Substrates.
ChemInform·2006· 4 cited
Combinatorial QSAR Modeling of P-Glycoprotein Substrates
Journal of Chemical Information and Modeling·2006· 136 cited
Supervised Self-Organizing Maps in Drug Discovery. 2. Improvements in Descriptor Selection and Model Validation
Journal of Chemical Information and Modeling·2005· 16 cited
Supervised Self-Organizing Maps in Drug Discovery. 1. Robust Behavior with Overdetermined Data Sets
Journal of Chemical Information and Modeling·2005· 45 cited
Quantitative structure–activity relationships of methotrexate and methotrexate analogues transported by the rat multispecific resistance-associated protein 2 (rMrp2)
European Journal of Pharmaceutical Sciences·2005· 28 cited
Targacept Active Conformation Search:  A New Method for Predicting the Conformation of a Ligand Bound to Its Protein Target
Journal of Medicinal Chemistry·2004· 3 cited
Quantitative structure−pharmacokinetic parameters relationships (QSPKR) analysis of antimicrobial agents in humans using simulated annealing k‐nearest‐neighbor and partial least‐square analysis methods**This paper was presented in part at the Annual Meeting of the American Association of Pharmaceutical Scientists in Toronto in 2003.
Journal of Pharmaceutical Sciences·2004· 42 cited
Genetic algorithms and self-organizing maps: a powerful combination for modeling complex QSAR and QSPR problems
Journal of Computer-Aided Molecular Design·2004· 21 cited
Development and Validation of <i>k</i>-Nearest-Neighbor QSPR Models of Metabolic Stability of Drug Candidates
Journal of Medicinal Chemistry·2003· 180 cited
Quantitative Structure−Activity Relationship Analysis of Functionalized Amino Acid Anticonvulsant Agents Using <i>k</i> Nearest Neighbor and Simulated Annealing PLS Methods
Journal of Medicinal Chemistry·2002· 145 cited
Antitumor Agents. 213. Modeling of Epipodophyllotoxin Derivatives Using Variable Selection<i>k</i>Nearest Neighbor QSAR Method
Journal of Medicinal Chemistry·2002· 88 cited
Collision and transport properties of Rg+Cl(2P) and Rg+Cl−(1S) (Rg=Ar, Kr) from <i>ab initio</i> potentials
The Journal of Chemical Physics·2001· 35 cited
CIAC comprehensive information system of rare earths
Journal of Chemical Information and Computer Sciences·1991· 1 cited
Search for the basic regularities of the transition emission of europium (II) ion in complex fluorides using pattern recognition
Chemometrics and Intelligent Laboratory Systems·1991· 2 cited

Frequent Co-authors

Alexander Tropsha(6), Philip S. Hammond(6), Alexander Golbraikh(5), Anatoly Mazurov(4), Rebecca Harris(4), Jeffrey D. Schmitt(4), David C. Kombo(3), Terry A. Hauser(3), Daniel Yohannes(3), Ersin Bayram(3), Peter Santago(3), Min Shen(2), Patricia de Cerqueira Lima(2), Scott Oloff(2), Lan Miao(2), J. W. James(2), Craig H. Miller(2), Aaron Clauset(2), Chee M. Ng(2), Bert L. Lum(2)