Tag adme [61 articles] Export

Recent papers classified by the tag adme.

	Designing libraries with CNS activity. [My Copy] Journal of medicinal chemistry, Vol. 42, No. 24. (2 December 1999), pp. 4942-4951. by Ajay, G. W. Bemis, M. A. Murcko posted to adme by LamBras on 2009-02-18 07:45:57 as
	Polar Molecular Surface as a Dominating Determinant for Oral Absorption and Brain Penetration of Drugs [My Copy] Pharmaceutical Research, Vol. 16, No. 10. (1 October 1999), pp. 1514-1519. by Jan Kelder, Peter D. Grootenhuis, Denis M. Bayada, Leon P. Delbressine, Jan-Peter Ploemen posted to adme by LamBras on 2009-02-18 07:40:28 as
	Prediction of the brain-blood distribution of a large set of drugs from structurally derived descriptors using partial least-squares (PLS) modeling. [My Copy] Journal of chemical information and computer sciences, Vol. 39, No. 2. (r 1999), pp. 396-404. by J. M. Luco posted to adme by LamBras on 2009-02-18 07:35:41 as
	Drug-like Properties: Concepts, Structure Design and Methods: from ADME to Toxicity Optimization [My Copy] (01 February 2008) by Edward Kerns, Li Di posted to adme by pslee on 2009-02-12 17:45:08 as along with 1 person reyez
	Considerations and recent advances in QSAR models for cytochrome P450-mediated drug metabolism prediction [My Copy] Journal of Computer-Aided Molecular Design, Vol. 22, No. 11. (1 November 2008), pp. 843-855. by Haiyan Li, Jin Sun, Xiaowen Fan, et al.Xiaofan Sui, Lan Zhang, Yongjun Wang, Zhonggui He posted to adme sar by LamBras on 2009-01-30 08:45:10 as along with 2 people misonneh sschurer
	Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Alexandre Varnek, Cédric Gaudin, Gilles Marcou, Igor Baskin, Anil K. Pandey, Igor V. Tetko posted to adme chemoinformatics machine_learning multi-task_learning qsar qspr by igbaskin to the group Cheminformatics on 2009-01-29 22:47:49 as along with 1 person middledomain
	Predicting plasma protein binding of drugs: a new approach [My Copy] Biochemical Pharmacology, Vol. 64, No. 9. (01 November 2002), pp. 1355-1374. by N. Kratochwil, W. Huber, F. Muller, M. Kansy, P. Gerber posted to adme ppb by LamBras on 2009-01-13 17:01:51 as
	MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. [My Copy] J Pharm Sci, Vol. 88, No. 1. (January 1999), pp. 28-33. by J. D. Irvine, L. Takahashi, K. Lockhart, et al.J. Cheong, J. W. Tolan, H. E. Selick, J. R. Grove posted to adme by LamBras on 2009-01-08 14:29:37 as along with 1 person davidng
	Experimental and computational screening models for the prediction of intestinal drug absorption. [My Copy] Journal of medicinal chemistry, Vol. 44, No. 12. (7 June 2001), pp. 1927-1937. by P. Stenberg, U. Norinder, K. Luthman, P. Artursson posted to adme by LamBras on 2009-01-08 14:15:37 as
	Correlating Partitioning and Caco-2 Cell Permeability of Structurally Diverse Small Molecular Weight Compounds [My Copy] Pharmaceutical Research (September 1998), pp. 1490-1494. by M. Yazdanian, S. L. Glynn, J. L. Wright, A. Hawi posted to adme by LamBras on 2009-01-08 14:14:54 as
	Structural Basis of the Drug-binding Specificity of Human Serum Albumin [My Copy] Journal of Molecular Biology, Vol. 353, No. 1. (14 October 2005), pp. 38-52. by Jamie Ghuman, Patricia A. Zunszain, Isabelle Petitpas, Ananyo A. Bhattacharya, Masaki Otagiri, Stephen Curry posted to adme by LamBras on 2009-01-08 13:19:00 as along with 1 person daevans
	In silico prediction of drug-binding strengths to human serum albumin. [My Copy] Medicinal research reviews, Vol. 23, No. 3. (May 2003), pp. 275-301. by G. Colmenarejo posted to adme by LamBras on 2009-01-08 13:18:50 as
	Cheminformatic models to predict binding affinities to human serum albumin. [My Copy] Journal of medicinal chemistry, Vol. 44, No. 25. (6 December 2001), pp. 4370-4378. by G. Colmenarejo, A. Alvarez-Pedraglio, J. L. Lavandera posted to adme by LamBras on 2009-01-08 12:48:01 as
	High-throughput drug discovery: what can we expect from HTS? [My Copy] Drug Discov Today, Vol. 10, No. 1. (1 January 2005), pp. 17-22. by P. Gribbon, A. Sewing posted to adme hts by LamBras on 2008-12-30 13:58:10 as along with 1 person BragilMassoud
	Drug-like properties and the causes of poor solubility and poor permeability [My Copy] Journal of Pharmacological and Toxicological Methods, Vol. 44, No. 1. ( 2000), pp. 235-249. by Christopher A. Lipinski posted to adme cheminformatics drugdesign druglike library_design virtual_screening by LamBras on 2008-08-19 10:35:04 as
	Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings [My Copy] Advanced Drug Delivery Reviews, Vol. 46, No. 1-3. (1 March 2001), pp. 3-26. by Christopher A. Lipinski, Franco Lombardo, Beryl W. Dominy, Paul J. Feeney posted to adme drugdesign druglike library_design sar virtual_screening by LamBras on 2008-08-19 10:33:25 as along with 2 people and 2 groups caporaso samjlord biomedical-nlp moernerlab
	Lead- and drug-like compounds: the rule-of-five revolution [My Copy] Drug Discovery Today: Technologies, Vol. 1, No. 4. (December 2004), pp. 337-341. by Christopher A. Lipinski posted to adme druglike library_design virtual_screening by LamBras on 2008-08-19 10:27:43 as along with 5 people and 1 group sameersoi lindsayBattle caporaso massivemayhem noby biomedical-nlp
	Progress in predicting human ADME parameters in silico [My Copy] Journal of Pharmacological and Toxicological Methods, Vol. 44, No. 1. ( 2000), pp. 251-272. by Sean Ekins, Chris L. Waller, Peter W. Swaan, Gabriele Cruciani, Steven A. Wrighton, James H. Wikel posted to adme chem cyp pharma by girschick on 2008-06-25 10:21:05 as
	What do we (need to) know about the kinetic properties of nanoparticles in the body? [My Copy] Regulatory Toxicology and Pharmacology, Vol. 49, No. 3. (December 2007), pp. 217-229. by Werner I. Hagens, Agnes G. Oomen, Wim H. de Jong, Flemming R. Cassee, Adriënne J. Sips posted to adme biodistribution characterization kinetics nanoparticles by monkare on 2008-05-16 13:39:12 as along with 1 person Tobenspencer
	Cheminformatic Models To Predict Binding Affinities to Human Serum Albumin [My Copy] J. Med. Chem., Vol. 44, No. 25. (6 December 2001), pp. 4370-4378. by G. Colmenarejo, A. Alvarez-Pedraglio, J. L. Lavandera posted to adme by LamBras on 2008-04-23 13:00:02 as
	Data mining and machine learning techniques for the identification of mutagenicity inducing substructures and structure activity relationships of noncongeneric compounds. [My Copy] J Chem Inf Comput Sci, Vol. 44, No. 4. (g 2004), pp. 1402-1411. by C. Helma, T. Cramer, S. Kramer, L. De Raedt posted to adme by LamBras on 2008-04-23 12:37:49 as along with 2 people jxl BragilMassoud
	Predictive Toxicology: Benchmarking Molecular Descriptors and Statistical Methods [My Copy] J. Chem. Inf. Comput. Sci., Vol. 43, No. 5. (22 September 2003), pp. 1463-1470. by J. Feng, L. Lurati, H. Ouyang, et al.T. Robinson, Y. Wang, S. Yuan, S. S. Young posted to adme by LamBras on 2008-04-23 12:36:26 as
	In silico screening of chemicals for bacterial mutagenicity using electrotopological E-state indices and MDL QSAR software [My Copy] Regulatory Toxicology and Pharmacology, Vol. 43, No. 3. (December 2005), pp. 313-323. by Joseph F. Contrera, Edwin J. Matthews, Naomi L. Kruhlak, Daniel R. Benz posted to adme by LamBras on 2008-04-23 12:35:09 as
	Derivation and Validation of Toxicophores for Mutagenicity Prediction [My Copy] J. Med. Chem., Vol. 48, No. 1. (13 January 2005), pp. 312-320. by J. Kazius, R. Mcguire, R. Bursi posted to adme by LamBras on 2008-04-23 12:29:55 as along with 1 person jxl
	QSAR Modeling of Human Serum Protein Binding with Several Modeling Techniques Utilizing Structure-Information Representation [My Copy] J. Med. Chem., Vol. 49, No. 24. (30 November 2006), pp. 7169-7181. by J. R. Votano, M. Parham, L. M. Hall, et al.L. H. Hall, L. B. Kier, S. Oloff, A. Tropsha posted to adme by LamBras on 2008-04-23 12:17:26 as
	One-Dimensional Molecular Representations and Similarity Calculations: Methodology and Validation [My Copy] J. Med. Chem., Vol. 44, No. 23. (8 November 2001), pp. 3795-3809. by S. L. Dixon, K. M. Merz posted to adme by LamBras on 2008-04-23 12:09:01 as
	Prediction of intestinal permeability [My Copy] Advanced Drug Delivery Reviews In Computational Methods for the Prediction of ADME and Toxicity, Vol. 54, No. 3. (31 March 2002), pp. 273-289. by William J. Egan, Georgio Lauri posted to adme by LamBras on 2008-04-23 12:07:43 as
	In silico models for the prediction of dose-dependent human hepatotoxicity [My Copy] Journal of Computer-Aided Molecular Design, Vol. 17, No. 12. (21 December 2003), pp. 811-823. by Ailan Cheng, Steven Dixon posted to adme by LamBras on 2008-04-23 12:05:44 as
	Use of Robust Classification Techniques for the Prediction of Human Cytochrome P450 2D6 Inhibition [My Copy] J. Chem. Inf. Comput. Sci., Vol. 43, No. 4. (21 July 2003), pp. 1308-1315. by R. G. Susnow, S. L. Dixon posted to adme by LamBras on 2008-04-23 12:03:38 as
	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 adme by LamBras on 2008-04-23 12:02:11 as along with 1 person JALumley
	Prediction of Aqueous Solubility of a Diverse Set of Compounds Using Quantitative Structure-Property Relationships [My Copy] J. Med. Chem., Vol. 46, No. 17. (14 August 2003), pp. 3572-3580. by A. Cheng, K. M. Merz posted to adme by LamBras on 2008-04-23 12:00:51 as
	Automatic QSAR modeling of ADME properties: blood–brain barrier penetration and aqueous solubility [My Copy] Journal of Computer-Aided Molecular Design by Olga Obrezanova, Joelle Gola, Edmund Champness, Matthew Segall posted to adme by LamBras on 2008-03-10 13:39:13 as
	Can we estimate the accuracy of ADME-Tox predictions? [My Copy] Drug Discovery Today, Vol. 11, No. 15-16. (August 2006), pp. 700-707. by Igor V. Tetko, Pierre Bruneau, Hans-Werner Mewes, Douglas C. Rohrer, Gennadiy I. Poda posted to adme chemistry prediction by nicklynch on 2008-02-07 22:17:12 as
	Effect of Selection of Molecular Descriptors on the Prediction of Blood-Brain Barrier Penetrating and Nonpenetrating Agents by Statistical Learning Methods [My Copy] J. Chem. Inf. Model., Vol. 45, No. 5. (26 September 2005), pp. 1376-1384. by H. Li, C. W. Yap, C. Y. Ung, Y. Xue, Z. W. Cao, Y. Z. Chen posted to adme descriptors qsar by daevans on 2007-11-03 18:24:42 as
	Significance Analysis and Multiple Pharmacophore Models for Differentiating P-Glycoprotein Substrates [My Copy] J. Chem. Inf. Model. (23 October 2007) by W. X. Li, L. Li, J. Eksterowicz, X. B. Ling, M. Cardozo posted to adme catalyst pgp pharmacophore by daevans on 2007-10-25 22:43:58 as
	CYP2C9 Structure-Metabolism Relationships: Optimizing the Metabolic Stability of COX-2 Inhibitors [My Copy] J. Med. Chem., Vol. 50, No. 18. (6 September 2007), pp. 4444-4452. by M. M. Ahlstrom, M. Ridderstrom, I. Zamora, K. Luthman posted to adme metasite by daevans on 2007-10-05 13:43:13 as
	Prediction of Protein−Protein Interaction Inhibitors by Chemoinformatics and Machine Learning Methods [My Copy] Journal of Medicinal Chemistry, Vol. 50, No. 19. (17 September 2007), pp. 4665-4668. by Alexander Neugebauer,, Rolf .. Hartmann,, Christian .. Klein, posted to adme machine_learning by daevans on 2007-08-20 15:37:26 as
	Ligand efficiency: a useful metric for lead selection [My Copy] Drug Discovery Today, Vol. 9, No. 10. (15 May 2004), pp. 430-431. by A. Hopkins posted to adme ligand_efficiency by daevans on 2007-08-06 13:39:12 as along with 6 people mijogiffin ubcg08l bicko Yanno higueruelo JALumley
	New Molecular Descriptors Based on Local Properties at the Molecular Surface and a Boiling-Point Model Derived from Them [My Copy] J. Chem. Inf. Model., Vol. 44, No. 2. (22 March 2004), pp. 658-668. by B. Ehresmann, M. J. Degroot, A. Alex, T. Clark posted to adme descriptors qsar by daevans on 2007-08-01 11:10:50 as
	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 adme by daevans on 2007-07-17 17:59:34 as along with 1 person JALumley
	Molecular Properties That Influence the Oral Bioavailability of Drug Candidates [My Copy] J. Med. Chem., 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 adme rotatable_bonds by daevans on 2007-07-12 09:11:15 as
	Development of Reliable Aqueous Solubility Models and Their Application in Druglike Analysis [My Copy] Journal of Chemical Information and Modeling, Vol. 47, No. 4. (1 July 2007), pp. 1395-1404. by Junmei Wang, George Krudy, Tingjun Hou, Wei Zhang, George Holland, Xiaojie Xu posted to adme qsar by daevans on 2007-06-17 15:56:00 as along with 1 person ucbcjbm
	Application of descriptors based on Lipinski's rules in the QSPR study of aqueous solubilities [My Copy] Bioorganic & Medicinal Chemistry, Vol. 15, No. 11. (1 June 2007), pp. 3711-3719. by Pablo R. Duchowicz, Alan Talevi, Carolina Bellera, Luis E. Bruno-Blanch, Eduardo A. Castro posted to adme qsar by daevans on 2007-05-31 13:55:07 as
	A quantitative assessment of hERG liability as a function of lipophilicity [My Copy] Bioorganic & Medicinal Chemistry Letters, Vol. 17, No. 6. (15 March 2007), pp. 1759-1764. by Michael J. Waring, Craig Johnstone posted to adme by daevans on 2007-04-12 15:23:06 as along with 1 person superpyrin
	Fast solvent screening via quantum chemistry: COSMO-RS approach [My Copy] AIChE Journal, Vol. 48, No. 2. (2002), pp. 369-385. by Frank Eckert, Andreas Klamt posted to adme cosmo_rs by daevans on 2007-03-22 10:48:28 as along with 1 person majdula
	Theoretical Prediction of Partition Coefficients via Molecular Electrostatic and Electronic Properties [My Copy] J. Chem. Inf. Model., Vol. 44, No. 3. (24 May 2004), pp. 848-855. by O. Lamarche, J. A. Platts, A. Hersey posted to adme qm by daevans on 2007-03-22 10:02:16 as
	Estimation of Molecular Linear Free Energy Relationship Descriptors by a Group Contribution Approach. 2. Prediction of Partition Coefficients [My Copy] J. Chem. Inf. Model., Vol. 40, No. 1. (24 January 2000), pp. 71-80. by J. A. Platts, M. H. Abraham, D. Butina, A. Hersey posted to adme by daevans on 2007-03-22 09:59:47 as
	Application of hydrogen bonding calculations in property based drug design [My Copy] Drug Discovery Today, Vol. 7, No. 20. (15 October 2002), pp. 1056-1063. by Michael H. Abraham, Adam Ibrahim, Andreas M. Zissimos, Yuan H. Zhao, John Comer, Derek P. Reynolds posted to adme by daevans on 2007-03-22 09:46:52 as
	Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings [My Copy] Advanced Drug Delivery Reviews In In Vitro Models for Selection of Development Candidates, Vol. 23, No. 1-3. (15 January 1997), pp. 3-25. by C. Lipinski posted to adme by daevans on 2007-03-22 08:51:14 as along with 1 person higueruelo
	Accurate prediction of basicity in aqueous solution with COSMO-RS [My Copy] Journal of Computational Chemistry, Vol. 27, No. 1. (2006), pp. 11-19. by Frank Eckert, Andreas Klamt posted to adme by daevans on 2007-03-21 14:01:09 as

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multi-task_learning	2
qspr	2
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catalyst	1
characterization	1
chem	1
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