JALumley's library 88 articles Export

	Targeted scoring functions for virtual screening [My Copy] Drug Discovery Today, Vol. 14, No. 11-12. (05 June 2009), pp. 562-569. by Markus H. J. Seifert posted to statistics scoring perspective interaction_analysis docking by JALumley on 2009-09-03 11:03:43 as along with 3 people sschurer Scis0000002 zimbo1
	Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 41, No. 3. (1 May 2001), pp. 856-864. by Michael M. Hann, Andrew R. Leach, Gavin Harper posted to drug_design lead ligand_efficiency by JALumley on 2009-08-06 11:53:04 as along with 3 people and 1 group ubcg08l pslee middledomain Fragment Based Drug Discovery
	Ties in Proximity and Clustering Compounds [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 41, No. 1. (1 January 2001), pp. 134-146. by John Maccuish, Christos Nicolaou, Norah E. Maccuish posted to clustering fingerprint frameworks similarity by JALumley on 2009-06-24 16:32:56 as
	Database Clustering with a Combination of Fingerprint and Maximum Common Substructure Methods [My Copy] J. Chem. Inf. Model., Vol. 45, No. 3. (23 May 2005), pp. 542-548. by M. Stahl, H. Mauser posted to clustering fingerprint frameworks similarity by JALumley on 2009-06-24 16:30:40 as along with 1 person peprovy
	Toward an Improved Clustering of Large Data Sets Using Maximum Common Substructures and Topological Fingerprints [My Copy] J. Chem. Inf. Model. (29 October 2008) by Alexander Bocker posted to clustering fingerprint frameworks similarity by JALumley on 2009-06-24 14:41:06 as along with 2 people beete zimbo1
	Conformational energy penalties of protein-bound ligands [My Copy] Journal of Computer-Aided Molecular Design, Vol. 12, No. 4. (1 July 1998), pp. 383-383. by Jonas Boström, Per-Ola Norrby, Tommy Liljefors posted to conformation docking protein_structure by JALumley on 2009-06-18 10:51:15 as
	Conformational Diversity of Ligands Bound to Proteins [My Copy] Journal of Molecular Biology, Vol. 356, No. 4. (3 March 2006), pp. 928-944. by Gareth R. Stockwell, Janet M. Thornton posted to conformation docking interaction_analysis protein_structure by JALumley on 2009-06-18 10:44:10 as along with 7 people ubcg08l BragilMassoud apaydin kuhn bilab grottenolm thanatos
	Chemical Function Queries for 3D Database Search [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 34, No. 6. (1 November 1994), pp. 1297-1308. by Jonathan Greene, Scott Kahn, Hamid Savoj, Peter Sprague, Steven Teig posted to molecular_alignment pharmacophore by JALumley on 2009-05-21 15:14:58 as
	Simple Size-Independent Measure of Ligand Efficiency [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Nissink posted to ligand_efficiency by JALumley on 2009-05-18 17:42:14 as
	Distinguishing between Bioactive and Modeled Compound Conformations through Mining of Emerging Chemical Patterns [My Copy] J. Chem. Inf. Model., Vol. 48, No. 9. (13 August 2008), pp. 1747-1753. by Jens Auer, Jürgen Bajorath posted to conformation by JALumley on 2009-05-14 13:12:56 as along with 3 people massivemayhem sschurer zimbo1
	Can we separate active from inactive conformations? [My Copy] Journal of computer-aided molecular design, Vol. 16, No. 2. (February 2002), pp. 105-112. by D. J. Diller, K. M. Merz posted to conformation by JALumley on 2009-05-14 13:11:18 as along with 2 people hryk massivemayhem
	RECAP--retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry. [My Copy] Journal of chemical information and computer sciences, Vol. 38, No. 3. (n 1998), pp. 511-522. by X. Q. Lewell, D. B. Judd, S. P. Watson, M. M. Hann posted to database fragment_based frameworks informatics reaction sidechains by JALumley on 2009-05-11 11:40:59 as along with 1 person higueruelo
	Optical Structure Recognition Software To Recover Chemical Information: OSRA, An Open Source Solution [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Igor V. Filippov, Marc C. Nicklaus posted to database informatics ocr patents topliss by JALumley on 2009-05-11 11:39:32 as along with 2 people zimbo1 N-te_Jr
	Comparison of Ligand- and Structure-Based Virtual Screening on the DUD Data Set [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 2. (23 February 2009), pp. 209-231. by Modest von Korff, Joel Freyss, Thomas Sander posted to database docking protein_structure scoring by JALumley on 2009-05-11 11:36:35 as along with 1 person zimbo1
	How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 1. (26 January 2009), pp. 108-119. by Andreas Bender, Jeremy L. Jenkins, Josef Scheiber, Sai C. Sukuru, Meir Glick, John W. Davies posted to classifier clustering fingerprint properties qsar similarity by JALumley on 2009-05-06 13:17:37 as along with 7 people ucbcjbm carlosjavierna zimbo1 jbesnard sschurer sameguy jxl
	OSIRIS, an Entirely in-House Developed Drug Discovery Informatics System [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 2. (2009), pp. 232-246. by Thomas Sander, Joel Freyss, Modest von Korff, Jacqueline R. Reich, Christian Rufener posted to clustering database informatics toolkit by JALumley on 2009-05-06 13:15:30 as along with 3 people zimbo1 jerome reyez
	Cinfony - combining Open Source cheminformatics toolkits behind a common interface [My Copy] Chemistry Central Journal, Vol. 2, No. 1. (2008) by Noel O'Boyle, Geoffrey Hutchison posted to toolkit by JALumley on 2009-04-28 16:44:08 as
	Design of compound libraries for fragment screening [My Copy] Journal of Computer-Aided Molecular Design (2009) by Niklas Blomberg, David Cosgrove, Peter Kenny, Karin Kolmodin posted to fragment_based fragment_screening similarity by JALumley on 2009-04-28 09:26:43 as along with 1 person and 1 group pslee Fragment Based Drug Discovery
	Predicting Key Example Compounds in Competitors' Patent Applications Using Structural Information Alone [My Copy] Journal of Chemical Information and Modeling, Vol. 48, No. 1. (1 January 2008), pp. 135-142. by Kazunari Hattori, Hiroaki Wakabayashi, Kenta Tamaki posted to clustering patents by JALumley on 2009-04-28 09:18:46 as along with 1 person mnishimu
	Compound Selection and Filtering in Library Design [My Copy] QSAR & Combinatorial Science, Vol. 24, No. 9. (2005), pp. 1066-1075. by J. A. Lumley posted to perspective by JALumley on 2008-10-31 10:57:00 as
	A database of historically-observed chemical replacements. [My Copy] Journal of chemical information and modeling, Vol. 47, No. 4. (g 2007), pp. 1294-1302. by D. Y. Haubertin, P. Bruneau posted to no-tag by JALumley on 2008-08-18 15:14:25 as
	Integrating molecular design resources within modern drug discovery research: the Roche experience. [My Copy] Drug Discov Today, Vol. 11, No. 7-8. (April 2006), pp. 326-333. by M. Stahl, W. Guba, M. Kansy posted to perspective by JALumley on 2008-06-20 17:30:25 as along with 4 people klexa sschurer BragilMassoud daevans
	Contemporary QSAR Classifiers Compared [My Copy] J. Chem. Inf. Model., Vol. 47, No. 1. (22 January 2007), pp. 219-227. by C. L. Bruce, J. L. Melville, S. D. Pickett, J. D. Hirst posted to classifier qsar statistics by JALumley on 2008-06-18 12:06:24 as along with 1 person daevans
	Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods [My Copy] J. Phys. Chem. A, Vol. 102, No. 21. (21 May 1998), pp. 3762-3772. by A. K. Ghose, V. N. Viswanadhan, J. J. Wendoloski posted to logp by JALumley on 2008-06-12 11:03:40 as
	A Bioavailability Score [My Copy] J. Med. Chem., Vol. 48, No. 9. (5 May 2005), pp. 3164-3170. by Y. C. Martin posted to intestinal_absorption logp oral_exposure permeation properties psa rotatable_bonds by JALumley on 2008-06-12 10:57:58 as along with 1 person nicklynch
	Prediction of Drug Absorption Using Multivariate Statistics [My Copy] J. Med. Chem., Vol. 43, No. 21. (19 October 2000), pp. 3867-3877. by W. J. Egan, K. M. Merz, J. J. Baldwin posted to intestinal_absorption logp oral_exposure permeation psa by JALumley on 2008-06-11 17:25:02 as along with 1 person LamBras
	A bioavailability score. [My Copy] J Med Chem, Vol. 48, No. 9. (May 2005), pp. 3164-3170. by Yvonne C. Martin posted to intestinal_absorption oral_exposure rings rotatable_bonds by JALumley on 2008-06-11 15:06:09 as along with 1 person isarfox
	Theoretically-derived molecular descriptors important in human intestinal absorption. [My Copy] Journal of pharmaceutical and biomedical analysis, Vol. 25, No. 2. (May 2001), pp. 227-237. by S. Agatonovic-Kustrin, R. Beresford, A. P. Yusof posted to intestinal_absorption logp permeation psa solubility by JALumley on 2008-06-06 14:05:07 as
	Correlation of human jejunal permeability (in vivo) of drugs with experimentally and theoretically derived parameters. A multivariate data analysis approach. [My Copy] Journal of medicinal chemistry, Vol. 41, No. 25. (3 December 1998), pp. 4939-4949. by S. Winiwarter, N. M. Bonham, F. Ax, A. Hallberg, H. Lennernäs, A. Karlén posted to logp oral_exposure permeation by JALumley on 2008-06-06 14:03:11 as
	In silico prediction of aqueous solubility, human plasma protein binding and volume of distribution of compounds from calculated pKa and AlogP98 values. [My Copy] Molecular diversity, Vol. 7, No. 1. (2003), pp. 69-87. by M. Lobell, V. Sivarajah posted to logp permeation plasma_protein_binding properties solubility by JALumley on 2008-06-06 14:00:13 as
	Hydrogen Bonding, Hydrophobic Interactions, and Failure of the Rigid Receptor Hypothesis [My Copy] Angewandte Chemie International Edition, Vol. 38, No. 6. (8 March 1999), pp. 736-749. by Andrew M. Davis, Simon J. Teague posted to affinity docking protein_structure scoring by JALumley on 2008-06-06 13:54:55 as along with 3 people aqeel lillekatt superpyrin
	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. (1 March 2001), pp. 3-26. by C. A. Lipinski, F. Lombardo, B. W. Dominy, P. J. Feeney posted to logp oral_exposure properties by JALumley on 2008-06-06 13:44:38 as along with 5 people reyez bicko BragilMassoud noby girschick
	Ligand binding efficiency: trends, physical basis, and implications. [My Copy] Journal of medicinal chemistry, Vol. 51, No. 8. (24 April 2008), pp. 2432-2438. by C. H. Reynolds, B. A. Tounge, S. D. Bembenek posted to affinity lead ligand_efficiency by JALumley on 2008-06-05 13:23:41 as along with 2 people bicko jbesnard
	Molecular properties that influence the oral bioavailability of drug candidates. [My Copy] Journal of medicinal chemistry, Vol. 45, No. 12. (6 June 2002), pp. 2615-2623. by D. F. Veber, S. R. Johnson, H. Y. Cheng, B. R. Smith, K. W. Ward, K. D. Kopple posted to dmpk oral_exposure properties psa rotatable_bonds by JALumley on 2008-06-05 11:08:18 as along with 1 person higueruelo
	Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties. [My Copy] J Med Chem, Vol. 43, No. 20. (5 October 2000), pp. 3714-3717. by P. Ertl, B. Rohde, P. Selzer posted to permeation psa by JALumley on 2008-06-05 10:56:43 as along with 1 person girschick
	QSAR and ADME. [My Copy] Bioorganic & medicinal chemistry, Vol. 12, No. 12. (15 June 2004), pp. 3391-3400. by C. Hansch, A. Leo, S. B. Mekapati, A. Kurup posted to dmpk logp oral_exposure permeation qsar by JALumley on 2008-06-04 15:05:44 as
	A New Atom-Additive Method for Calculating Partition Coefficients [My Copy] J. Chem. Inf. Model., Vol. 37, No. 3. (27 May 1997), pp. 615-621. by R. Wang, Y. Fu, L. Lai posted to logp qsar by JALumley on 2008-06-04 14:09:47 as along with 1 person noby
	SMILES as an alternative to the graph in QSAR modelling of bee toxicity. [My Copy] Computational biology and chemistry, Vol. 31, No. 1. (February 2007), pp. 57-60. by A. A. Toropov, E. Benfenati posted to qsar smiles by JALumley on 2008-05-29 22:12:15 as
	Additive SMILES-based optimal descriptors in QSAR modelling bee toxicity: Using rare SMILES attributes to define the applicability domain. [My Copy] Bioorganic & medicinal chemistry, Vol. 16, No. 9. (1 May 2008), pp. 4801-4809. by A. A. Toropov, E. Benfenati posted to qsar smiles by JALumley on 2008-05-29 22:08:21 as
	The Design of Leadlike Combinatorial Libraries. [My Copy] Angewandte Chemie (International ed. in English), Vol. 38, No. 24. (16 December 1999), pp. 3743-3748. by S. J. Teague, A. M. Davis, P. D. Leeson, T. Oprea posted to lead properties by JALumley on 2008-05-29 11:21:51 as
	Utilization of operational schemes for analog synthesis in drug design [My Copy] Journal of Medicinal Chemistry, Vol. 15, No. 10. (1972), pp. 1006-1011. by John G. Topliss posted to hammett substituent_constants topliss by JALumley on 2008-05-02 16:27:15 as
	A survey of Hammett substituent constants and resonance and field parameters [My Copy] Chemical Reviews, Vol. 91, No. 2. (1991), pp. 165-195. by Corwin Hansch, A. Leo, R. W. Taft posted to hammett substituent_constants by JALumley on 2008-04-29 16:54:18 as
	Fast prediction and visualization of protein binding pockets with PASS [My Copy] Journal of Computer-Aided Molecular Design (May 2000), pp. 383-401. by Brady, P. F. W. Stouten posted to surface by JALumley on 2008-04-28 15:20:00 as
	openSMILES (Blue Obelisk) [My Copy] posted to smiles by JALumley on 2008-04-28 14:46:50 as
	Do Structurally Similar Molecules Have Similar Biological Activity? [My Copy] Journal of Medicinal Chemistry, Vol. 45, No. 19. (1 September 2002), pp. 4350-4358. by Y. C. Martin, J. L. Kofron, L. M. Traphagen posted to similarity virtual_screening by JALumley on 2008-04-28 14:01:37 as along with 1 person ucbcjbm
	Knowledge Based Potentials: the Reverse Boltzmann Methodology, Virtual Screening and Molecular Weight Dependence [My Copy] QSAR & Combinatorial Science, Vol. 24, No. 4. (2005), pp. 527-536. by Chrysi K. Kirtay, John B. O. Mitchell, James A. Lumley posted to docking scoring virtual_screening by JALumley on 2008-04-28 13:22:58 as
	Scoring functions and enrichment: a case study on Hsp90 [My Copy] BMC Bioinformatics, Vol. 8, No. 1. (2007) by Chrysi K. Kirtay, John Mitchell, James Lumley posted to docking scoring virtual_screening by JALumley on 2008-04-28 13:17:57 as along with 1 person ucbcjbm
	The role of molecular size in ligand efficiency [My Copy] Bioorganic & Medicinal Chemistry Letters, Vol. 17, No. 15. (1 August 2007), pp. 4258-4261. by Charles H. Reynolds, Scott D. Bembenek, Brett A. Tounge posted to ligand_efficiency by JALumley on 2008-04-28 12:35:23 as along with 1 person daevans
	Pharmacophore Perception, Development, and Use in Drug Design (Iul Biotechnology Series) [My Copy] (01 February 2000) by Osman F. Guner posted to molecular_alignment pharmacophore virtual_screening by JALumley on 2008-04-28 11:46:31 as along with 1 person jerome
	Similarity searching in files of three-dimensional chemical structures: analysis of the BIOSTER database using two-dimensional fingerprints and molecular field descriptors [My Copy] J Chem Inf Comput Sci, Vol. 40, No. 2. (March 2000), pp. 295-307. by A. Schuffenhauer, V. J. Gillet, P. Willett posted to biostere similarity virtual_screening by JALumley on 2008-04-28 11:46:11 as along with 2 people and 2 groups jerome sangeetha Bioinformatics insilicodrug

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docking	12
virtual_screening	12
qsar	10
frameworks	9
logp	9
properties	9
similarity	9
interaction_analysis	8
oral_exposure	8
conformation	7
fingerprint	7
ligand_efficiency	7
permeation	7
clustering	6
lead	6
scoring	6
database	5
psa	5
intestinal_absorption	4
protein_structure	4
side_chains	4
affinity	3
dmpk	3
fragment_based	3
fragment_screening	3
hammett	3
informatics	3
molecular_alignment	3
perspective	3
privilaged_cores	3
rotatable_bonds	3
smiles	3
solubility	3
substituent_constants	3
biostere	2
classifier	2
drug_design	2
patents	2
pharmacophore	2
plasma_protein_binding	2
rings	2
statistics	2
surface	2
toolkit	2
topliss	2
aminio_acids	1
matched_pairs	1
ocr	1
pharmacology	1
promiscuous	1
reaction	1
screening	1
sidechains	1

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