Access the full text.
Sign up today, get DeepDyve free for 14 days.
Loading next page...
/lp/wiley/mapping-drug-architecture-by-mostbiodat-rapid-screening-of-CvETQtkWFy
References (36)
-
A. Bąk, J. Polanski, A. Kurczyk (2009)
The Use of MoStBioDat for Rapid Screening of Molecular DiversityMolecules, 14
-
M. Olah, C. Bologa, Tudor Oprea (2004)
Strategies for compound selection.Current drug discovery technologies, 1 3
-
Y. Martin, J. Kofron, L. Traphagen (2002)
Do structurally similar molecules have similar biological activity?Journal of medicinal chemistry, 45 19
-
L. Tchertanov, J. Mouscadet (2007)
Target recognition by catechols and beta-ketoenols: potential contribution of hydrogen bonding and Mn/Mg chelation to HIV-1 integrase inhibition.Journal of medicinal chemistry, 50 6
-
Chen (2005)
ChemDB: a public database of small molecules and related chemoinformatics resourcesBioinformatics, 21
-
Noel O'Boyle, Chris Morley, G. Hutchison (2008)
Pybel: a Python wrapper for the OpenBabel cheminformatics toolkitChemistry Central Journal, 2
-
M. Hann, Tudor Oprea (2004)
Pursuing the leadlikeness concept in pharmaceutical research.Current opinion in chemical biology, 8 3
-
D. Weininger (1988)
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rulesJ. Chem. Inf. Comput. Sci., 28
-
A. Bąk, J. Polanski (2006)
A 4D-QSAR study on anti-HIV HEPT analogues.Bioorganic & medicinal chemistry, 14 1
-
C. Lipinski, F. Lombardo, B. Dominy, P. Feeney (2001)
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings.Advanced drug delivery reviews, 46 1-3
-
S. Jónsdóttir, F. Jørgensen, Søren Brunak (2005)
Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidatesBioinformatics, 21 10
-
S. Sarkhel, G. Desiraju (2003)
NH…O, OH…O, and CH…O hydrogen bonds in protein–ligand complexes: Strong and weak interactions in molecular recognitionProteins: Structure, 54
-
S. Anzali, G. Barnickel, M. Krug, J. Sadowski, M. Wagener, J. Gasteiger, J. Polanski (1996)
The comparison of geometric and electronic properties of molecular surfaces by neural networks: Application to the analysis of corticosteroid-binding globulin activity of steroidsJournal of Computer-Aided Molecular Design, 10
-
Swamidass (2007)
Bounds and algorithms for fast exact searches of chemical fingerprints in linear and sub-linear timeJ Chem Inf Model, 47
-
X. Xie, Jian-zhong Chen (2008)
Data Mining a Small Molecule Drug Screening Representative Subset from NIH PubChemJournal of chemical information and modeling, 48 3
-
Jonathan Chen, S. Swamidass, Yimeng Dou, Jocelyne Bruand, P. Baldi (2005)
Fold recognition by combining profile-profile alignment and support vector machineBioinformatics, 21 11
-
J. Polanski (2003)
Self-organizing neural networks for pharmacophore mapping.Advanced drug delivery reviews, 55 9
-
J. Burbaum, N. Sigal (1997)
New technologies for high-throughput screening.Current opinion in chemical biology, 1 1
-
J. Medina‐Franco, K. Martínez-Mayorga, M. Giulianotti, R. Houghten, C. Pinilla (2008)
Visualization of the Chemical Space in Drug DiscoveryCurrent Computer - Aided Drug Design, 4
-
F. Allen (2002)
The Cambridge Structural Database: a quarter of a million crystal structures and rising.Acta crystallographica. Section B, Structural science, 58 Pt 3 Pt 1
-
A. Bąk, J. Polanski, T. Stockner, A. Kurczyk (2010)
MoStBioDat--molecular and structural bioinformatics database.Combinatorial chemistry & high throughput screening, 13 4
-
Y. Long, Xiao-Hua Jiang, R. Dayam, Tino Sanchez, R. Shoemaker, S. Sei, N. Neamati (2004)
Rational design and synthesis of novel dimeric diketoacid-containing inhibitors of HIV-1 integrase: implication for binding to two metal ions on the active site of integrase.Journal of medicinal chemistry, 47 10
-
Lipinski (2001)
Experimental and computational approaches to estimate solubility and permeability in drug Discovery and development settingsAdv Drug Deliv Res, 46
-
Muan Ng, Steven Johnston, Bing Wu, S. Murdock, K. Tai, H. Fangohr, S. Cox, J. Essex, M. Sansom, P. Jeffreys (2006)
BioSimGrid: Grid-enabled biomolecular simulation data storage and analysisFuture Gener. Comput. Syst., 22
-
H. Kolb, M. Finn, K. Sharpless (2001)
Click Chemistry: Diverse Chemical Function from a Few Good Reactions.Angewandte Chemie, 40 11
-
R. Sayle (2008)
Breaking the language barrier: chemical nomenclature around the globeChemistry Central Journal, 2
-
Da-Peng Yang, Hong-Fang Ji, Guang-Yan Tang, Wei Ren, Hong-yu Zhang (2007)
How many drugs are catecholics.Molecules, 12 4
-
L. Infantes, W. Motherwell (2004)
The probable number of hydrogen-bonded contacts for chemical groups in organic crystal structuresChemical Communications
-
A. Bąk, J. Polanski (2007)
Modeling Robust QSAR 3: SOM-4D-QSAR with Iterative Variable Elimination IVE-PLS: Application to Steroid, Azo Dye, and Benzoic Acid SeriesJournal of chemical information and modeling, 47 4
-
J. Polanski (2009)
Receptor dependent multidimensional QSAR for modeling drug--receptor interactions.Current medicinal chemistry, 16 25
-
T. Scior, P. Bernard, J. Medina‐Franco, G. Maggiora (2007)
Large compound databases for structure-activity relationships studies in drug discovery.Mini reviews in medicinal chemistry, 7 8
-
Xiao Dong, Kevin Gilbert, R. Guha, R. Heiland, Jungkee Kim, M. Pierce, Geoffrey Fox, D. Wild (2007)
Web Service Infrastructure for ChemoinformaticsJournal of chemical information and modeling, 47 4
-
F. Allen, G. Shields, Robin Taylor, P. Raithby (1998)
Probabilities of formation of bimolecular cyclic hydrogen-bonded motifs in organic crystal structures: A systematic database analysisChemical Communications
-
S. Swamidass, P. Baldi (2007)
Bounds and Algorithms for Fast Exact Searches of Chemical Fingerprints in Linear and Sublinear Time.ChemInform, 38
-
C. Bilton, F. Allen, G. Shields, J. Howard (2000)
Intramolecular hydrogen bonds: common motifs, probabilities of formation and implications for supramolecular organization.Acta crystallographica. Section B, Structural science, 56 ( Pt 5)
-
Kolb (2001)
Click chemistry: diverse chemical function from a few good reactionsAngew Chem Int Ed, 40
- Publisher
- Wiley
- Copyright
- © 2010 Wiley‐Liss, Inc.
- ISSN
- 0272-4391
- eISSN
- 1098-2299
- DOI
- 10.1002/ddr.20417
- Publisher site
- See Article on Publisher Site
Abstract
Computer‐assisted simulations are important for present‐day chemical investigations, producing large amount of structural data. In molecular design, we calculate molecular descriptors for factual or virtual structures in chemical space attempting to predict their chemical properties and evaluate potential biological effects. In the current study, we investigated the application of the MoStBiodat software platform for the extensive screening of spatial arrangement and conformational analysis locating intramolecular hydrogen‐bonded motifs in catechols. We compared the experimentally determined structural data to those that are simulated using virtual structural data. The relevant topological incoherence among structural and molecular data coming from different sources is thus revealed. Drug Dev Res 72: 209–218, 2011. © 2010 Wiley‐Liss, Inc.
Journal
Drug Development Research – Wiley
Published: Mar 1, 2011