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	Chemical similarity searching [My Copy] J. Chem. Inf. Comput. Sci., Vol. 38 (1998) by P. Willett, J. M. Barnard, G. M. Downs posted to bibtex by alfons on 2009-04-27 14:53:13 as
	Scaffold topologies. 2. Analysis of chemical databases. [My Copy] J Chem Inf Model, Vol. 48, No. 7. (Jul 2008), pp. 1311-1324. by Michael J. Wester, Sara N. Pollock, Evangelos A. Coutsias, Tharun K. Allu, Sorel Muresan, Tudor I. Oprea posted to bibtex by alfons on 2009-04-27 14:53:13 as
	Smiles .2. Algorithm For Generation Of Unique Smiles Notation [My Copy] Journal Of Chemical Information And Computer Sciences, Vol. 29, No. 2. (1989), pp. 97-101. by D. Weininger, A. Weininger, J. L. Weininger posted to bibtex by alfons on 2009-04-27 14:53:13 as
	Smiles, A Chemical Language And Information-System .1. Introduction To Methodology And Encoding Rules [My Copy] Journal Of Chemical Information And Computer Sciences, Vol. 28, No. 1. (1988), pp. 31-36. by D. Weininger posted to bibtex by alfons on 2009-04-27 14:53:13 as
	Smiles .3. Depict - Graphical Depiction Of Chemical Structures [My Copy] Journal Of Chemical Information And Computer Sciences, Vol. 30, No. 3. (1990), pp. 237-243. by D. Weininger posted to bibtex by alfons on 2009-04-27 14:53:13 as
	Chemical Descriptors Library (CDL): A Generic, Open Source Software Library for Chemical Informatics. [My Copy] J Chem Inf Model (Sep 2008) by Vladimir Sykora, David Leahy posted to bibtex by alfons on 2009-04-27 14:53:13 as
	Chemical fragments as foundations for understanding target space and activity prediction. [My Copy] J Med Chem, Vol. 51, No. 9. (May 2008), pp. 2689-2700. by Jeffrey J. Sutherland, Richard E. Higgs, Ian Watson, Michal Vieth posted to animals bayes bibtex binding curve enzyme humans inhibitors ligands phosphotransferases protein proteome quantitative relationship roc structure-activity theorem by alfons on 2009-04-27 14:53:13 as
	CHORTLES: a method for representing oligomeric and template-based mixtures. [My Copy] J Chem Inf Comput Sci, Vol. 35, No. 6. (1995), pp. 1026-1033. by M. A. Siani, D. Weininger, C. A. James, J. M. Blaney posted to acid amino as bibtex computers data databases factual molecular oligopeptides sequence software structure terminology topic by alfons on 2009-04-27 14:53:13 as
	CHUCKLES: a method for representing and searching peptide and peptoid sequences on both monomer and atomic levels. [My Copy] J Chem Inf Comput Sci, Vol. 34, No. 3. (1994), pp. 588-593. by M. A. Siani, D. Weininger, J. M. Blaney posted to acid amino as bibtex data databases design evaluation factual insulin molecular peptides peptoids sequence software structure studies topic by alfons on 2009-04-27 14:53:13 as
	Stigmata: an algorithm to determine structural commonalities in diverse datasets. [My Copy] J Chem Inf Comput Sci, Vol. 36, No. 4. (1996), pp. 862-871. by N. E. Shemetulskis, D. Weininger, C. J. Blankley, J. J. Yang, C. Humblet posted to agonists algorithms bibtex databases dopamine factual indoles ligands molecular pharmaceutical phenols piperazines preparations structure by alfons on 2009-04-27 14:53:13 as
	Large compound databases for structure-activity relationships studies in drug discovery [My Copy] MINI-REVIEWS IN MEDICINAL CHEMISTRY, Vol. 7, No. {8}. (AUG 2007), pp. 851-860. by Thomas Scior, Philippe Bemard, Jose, Gerald posted to bibtex chemical computational data docking focused gpdbnet hopping libraries library ligand-target mining privileged scaffold screening structures by alfons on 2009-04-27 14:53:13 as
	Relationships between Molecular Complexity, Biological Activity, and Structural Diversity. [My Copy] J Chem Inf Model, Vol. 46, No. 2. (2006), pp. 525-535. by Ansgar Schuffenhauer, Nathan Brown, Paul Selzer, Peter Ertl, Edgar Jacoby posted to 50 bibtex concentration design drug inhibitory ligands models molecular quantitative relationship structure structure-activity theoretical by alfons on 2009-04-27 14:53:13 as
	Clustering and rule-based classifications of chemical structures evaluated in the biological activity space. [My Copy] J Chem Inf Model, Vol. 47, No. 2. (2007), pp. 325-336. by Ansgar Schuffenhauer, Nathan Brown, Peter Ertl, Jeremy L. Jenkins, Paul Selzer, Jacques Hamon posted to analysis bibtex biology chemical cluster computational databases genetic models molecular pharmaceutical preparations relationship structure structure-activity by alfons on 2009-04-27 14:53:13 as
	Scaffold topologies. 1. Exhaustive enumeration up to eight rings. [My Copy] J Chem Inf Model, Vol. 48, No. 7. (Jul 2008), pp. 1304-1310. by Sara N. Pollock, Evangelos A. Coutsias, Michael J. Wester, Tudor I. Oprea posted to bibtex by alfons on 2009-04-27 14:53:13 as
	Exploration of the accessible chemical space of acyclic alkanes. [My Copy] J Chem Inf Model, Vol. 47, No. 6. (2007), pp. 2124-2132. by Robert S. Paton, Jonathan M. Goodman posted to bibtex by alfons on 2009-04-27 14:53:13 as
	Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit. [My Copy] Chem Cent J, Vol. 2 (2008) by Noel M. O'Boyle, Chris Morley, Geoffrey R. Hutchison posted to bibtex by alfons on 2009-04-27 14:53:12 as
	Ligand-based approach to in silico pharmacology: nuclear receptor profiling. [My Copy] J Chem Inf Model, Vol. 46, No. 6. (2006), pp. 2725-2736. by Jordi Mestres, Lidia M. Couce, Elisabet G. Puigjané, Montserrat Cases, Scott Boyer posted to and animals bibtex binding chemical chemistry combinatorial conformation cytoplasmic design drug entropy humans ligands models molecular nuclear pharmaceutical protein receptors software statistical structure techniques technology by alfons on 2009-04-27 14:53:12 as
	Ensemble methods for classification in cheminformatics. [My Copy] J Chem Inf Comput Sci, Vol. 44, No. 6. (2004), pp. 1971-1978. by Christian Merkwirth, Harald Mauser, Tanja S. Gasch, Olivier Roche, Martin Stahl, Thomas Lengauer posted to bibtex by alfons on 2009-04-27 14:53:12 as
	Chemical fragment spaces for de novo design. [My Copy] J Chem Inf Model, Vol. 47, No. 2. (2007), pp. 318-324. by Harald Mauser, Martin Stahl posted to bibtex biology computational design drug molecular structure by alfons on 2009-04-27 14:53:12 as
	Recent developments in de novo design and scaffold hopping. [My Copy] Curr Opin Drug Discov Devel, Vol. 11, No. 3. (May 2008), pp. 365-374. by Harald Mauser, Wolfgang Guba posted to animals bibtex computer computer-aided conformation design drug graphics humans libraries ligands models molecular molecule pharmaceutical protein relationship simulation small structure structure-activity technology by alfons on 2009-04-27 14:53:12 as
	Strategies in drug design based on 3D-structures of ligands. [My Copy] Prog Clin Biol Res, Vol. 291 (1989), pp. 177-181. by Y. C. Martin, E. B. Danaher, C. S. May, D. Weininger, J. H. Van Drie posted to bibtex conformation design drug information ligands models molecular relationship software structure-activity systems by alfons on 2009-04-27 14:53:12 as
	MENTHOR, a database system for the storage and retrieval of three-dimensional molecular structures and associated data searchable by substructural, biologic, physical, or geometric properties. [My Copy] J Comput Aided Mol Des, Vol. 2, No. 1. (Apr 1988), pp. 15-29. by Y. C. Martin, E. B. Danaher, C. S. May, D. Weininger posted to bibtex conformation design drug information models molecular software structure systems by alfons on 2009-04-27 14:53:12 as
	Recore: a fast and versatile method for scaffold hopping based on small molecule crystal structure conformations. [My Copy] J Chem Inf Model, Vol. 47, No. 2. (2007), pp. 390-399. by Patrick Maass, Tanja S. Gasch, Martin Stahl, Matthias Rarey posted to bibtex biology chemical computational conformation crystallography databases factors factual hiv models molecular protease reverse thyrotropin time transcription x-ray by alfons on 2009-04-27 14:53:12 as
	Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. [My Copy] Adv Drug Deliv Rev, Vol. 46, No. 1-3. (Mar 2001), pp. 3-26. by C. A. Lipinski, F. Lombardo, B. W. Dominy, P. J. Feeney posted to adsorption bibtex chemistry computers permeability pharmaceutical pharmacology physical preparations solubility thermodynamics by alfons on 2009-04-27 14:53:12 as
	Algorithm for advanced canonical coding of planar chemical structures that considers stereochemical and symmetric information. [My Copy] J Chem Inf Model, Vol. 47, No. 5. (2007), pp. 1734-1746. by Shungo Koichi, Satoru Iwata, Takeaki Uno, Hiroyuki Koshino, Hiroko Satoh posted to algorithms artificial bibtex computer conformation fullerenes intelligence magnetic microcomputers models molecular relationship resonance simulation software spectroscopy stereoisomerism structure-activity by alfons on 2009-04-27 14:53:12 as
	Chem-bioinformatics: comparative QSAR at the interface between chemistry and biology. [My Copy] Chem Rev, Vol. 102, No. 3. (Mar 2002), pp. 783-812. by Corwin Hansch, David Hoekman, A. Leo, David Weininger, Cynthia D. Selassie posted to animals bibtex biology chemistry computational quantitative relationship structure-activity by alfons on 2009-04-27 14:53:12 as
	From astemizole to a novel hit series of small-molecule somatostatin 5 receptor antagonists via GPCR affinity profiling. [My Copy] J Med Chem, Vol. 50, No. 25. (Dec 2007), pp. 6295-6298. by Wolfgang Guba, Luke G. Green, Rainer E. Martin, et al.Olivier Roche, Nicole Kratochwil, Harald Mauser, Caterina Bissantz, Andreas Christ, Martin Stahl posted to antagonists astemizole bibtex binding chemistry combinatorial compounds databases factual g-protein-coupled h1 histamine humans piperidines receptors relationship sites somatostatin spiro structure-activity techniques by alfons on 2009-04-27 14:53:12 as
	SHED: Shannon entropy descriptors from topological feature distributions. [My Copy] J Chem Inf Model, Vol. 46, No. 4. (2006), pp. 1615-1622. by Elisabet G. Puigjané, Jordi Mestres posted to bibtex chemistry combinatorial entropy techniques by alfons on 2009-04-27 14:53:12 as
	Coverage and bias in chemical library design. [My Copy] Curr Opin Chem Biol, Vol. 12, No. 3. (Jun 2008), pp. 359-365. by Elisabet G. Puigjané, Jordi Mestres posted to bibtex by alfons on 2009-04-27 14:53:12 as
	New directions in library design and analysis. [My Copy] Curr Opin Chem Biol, Vol. 12, No. 3. (Jun 2008), pp. 372-378. by Valerie J. Gillet posted to bibtex chemistry combinatorial design drug evaluation libraries molecule of preclinical reproducibility results small techniques by alfons on 2009-04-27 14:53:12 as
	Introducing the consensus modeling concept in genetic algorithms: application to interpretable discriminant analysis. [My Copy] J Chem Inf Model, Vol. 46, No. 5. (2006), pp. 2110-2124. by Milan Ganguly, Nathan Brown, Ansgar Schuffenhauer, Peter Ertl, Valerie J. Gillet, Paulette A. Greenidge posted to algorithms analysis bibtex discriminant models molecular by alfons on 2009-04-27 14:53:12 as
	Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery. [My Copy] J Chem Inf Model, Vol. 47, No. 2. (2007), pp. 342-353. by Tobias Fink, Jean L. Reymond posted to bibtex biology chemistry computational cyclization databases design drug evaluation factual models molecular pharmaceutical physical preclinical preparations stereoisomerism structure by alfons on 2009-04-27 14:53:11 as
	Virtual exploration of the small-molecule chemical universe below 160 Daltons. [My Copy] Angew Chem Int Ed Engl, Vol. 44, No. 10. (Feb 2005), pp. 1504-1508. by Tobias Fink, Heinz Bruggesser, Jean L. Reymond posted to bibtex database management molecular systems weight by alfons on 2009-04-27 14:53:11 as
	Is there a case for selectively promiscuous anticancer drugs? [My Copy] Drug Discovery Today, Vol. In Press, Corrected Proof (2008) by Ariel Fernández, Alejandro Crespo, Abhinav Tiwari posted to bibtex by alfons on 2009-04-27 14:53:11 as
	The Signature Molecular Descriptor. 4. Canonizing Molecules Using Extended Valence Sequences [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 44, No. 2. (2004), pp. 427-436. by J. L. Faulon, M. J. Collins, R. D. Carr posted to bibtex by alfons on 2009-04-27 14:53:11 as
	Isomorphism, automorphism partitioning, and canonical labeling can be solved in polynomial-time for molecular graphs [My Copy] J. Chem. Inf. Comput. Sci., Vol. 38 (1998), pp. 432-444. by J. Faulon posted to bibtex by alfons on 2009-04-27 14:53:11 as
	ALADDIN: an integrated tool for computer-assisted molecular design and pharmacophore recognition from geometric, steric, and substructure searching of three-dimensional molecular structures. [My Copy] J Comput Aided Mol Des, Vol. 3, No. 3. (Sep 1989), pp. 225-251. by J. H. Van Drie, D. Weininger, Y. C. Martin posted to agents bibtex binding computer conformation design dopamine drug graphics information models molecular sites software structure systems by alfons on 2009-04-27 14:53:11 as
	Chemical space travel. [My Copy] ChemMedChem, Vol. 2, No. 5. (May 2007), pp. 636-640. by Ruud van Deursen, Jean L. Reymond posted to bibtex design drug molecular mutation structure by alfons on 2009-04-27 14:53:11 as
	Definition and detection of outliers in chemical space. [My Copy] J Chem Inf Model, Vol. 48, No. 8. (Aug 2008), pp. 1592-1601. by Mosè Casalegno, Guido Sello, Emilio Benfenati posted to bibtex chemical models molecular structure by alfons on 2009-04-27 14:53:11 as
	Determination of polychlorinated biphenyls using multiple regression with outlier detection and elimination. [My Copy] Anal Chem, Vol. 59, No. 8. (Apr 1987), pp. 1187-1190. by L. P. Burkhard, D. Weininger posted to analysis bibtex biphenyls polychlorinated regression by alfons on 2009-04-27 14:53:11 as
	A chemoinformatics analysis of hit lists obtained from high-throughput affinity-selection screening. [My Copy] J Biomol Screen, Vol. 11, No. 2. (Mar 2006), pp. 123-130. by Nathan Brown, Hartmut Zehender, Kamal Azzaoui, Ansgar Schuffenhauer, Lorenz M. Mayr, Edgar Jacoby posted to analysis array bibtex chemistry chromatography combinatorial high informatics liquid mass pressure protein spectrometry techniques by alfons on 2009-04-27 14:53:11 as
	The properties of known drugs. 1. Molecular frameworks. [My Copy] J Med Chem, Vol. 39, No. 15. (Jul 1996), pp. 2887-2893. by G. W. Bemis, M. A. Murcko posted to benzene bibtex cyclization databases design drug factual molecular pharmaceutical preparations structure by alfons on 2009-04-27 14:53:11 as

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bibtex	42
molecular	19
drug	15
structure	14
design	13
models	12
chemistry	9
databases	9
structure-activity	8
conformation	8
relationship	8
pharmaceutical	7
factual	7
software	7
computational	6
chemical	6
ligands	6
combinatorial	5
techniques	5
preparations	5
biology	5
analysis	4
binding	4
libraries	4
systems	4
animals	4
protein	4
humans	4
quantitative	3
algorithms	3
information	3
computer	3
evaluation	3
data	3
simulation	2
graphics	2
amino	2
sites	2
acid	2
computers	2
topic	2
preclinical	2
technology	2
entropy	2
stereoisomerism	2
sequence	2
receptors	2
space	2
as	2
chemoinformatics	2
small	2
molecule	2
dopamine	2
cyclization	2
physical	2
docking	1
structures	1
benzene	1
regression	1
polychlorinated	1
crystallography	1
protease	1
insulin	1
inhibitory	1
theorem	1
resonance	1
bayes	1
solubility	1
antagonists	1
hiv	1
mutation	1
tropical	1
genetic	1
roc	1
discriminant	1
magnetic	1
management	1
replacement	1
spectrometry	1
focused	1
time	1
phosphotransferases	1
peptides	1
histamine	1
heteroaromatic	1
library	1
ligand-target	1
weight	1
isosteric	1
artificial	1
results	1
agonists	1
piperidines	1
gpdbnet	1
curve	1
x-ray	1
exploration	1
mass	1
peptoids	1
microcomputers	1
hopping	1
morphine	1
spiro	1
cancer	1
quantum	1
phenols	1
biphenyls	1
informatics	1
indoles	1
pressure	1
nuclear	1
qsar	1
review	1
neglected	1
smiles	1
somatostatin	1
screening	1
spectroscopy	1
theoretical	1
spaces	1
computer-aided	1
3d	1
liquid	1
array	1
and	1
inhibitors	1
reproducibility	1
compounds	1
g-protein-coupled	1
adsorption	1
novo	1
privileged	1
permeability	1
annotated	1
thyrotropin	1
factors	1
intelligence	1
chromatography	1
database	1
proteome	1
agents	1
transcription	1
thermodynamics	1
statistical	1
studies	1
h1	1
concentration	1
pharmacology	1
fragments	1
enzyme	1
mining	1
piperazines	1
of	1
reverse	1
astemizole	1
oligopeptides	1
fullerenes	1
50	1
high	1
pain	1
cluster	1
terminology	1
bioisosters	1
cytoplasmic	1
scaffold	1

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