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Items: 1 to 20 of 278

1.

Development and validation of a pharmacophore-based QSAR model for the prediction of CNS activity.

Gozalbes R, Barbosa F, Nicolaï E, Horvath D, Froloff N.

ChemMedChem. 2009 Feb;4(2):204-9. doi: 10.1002/cmdc.200800282.

PMID:
19097128
2.

Unified QSAR approach to antimicrobials. 4. Multi-target QSAR modeling and comparative multi-distance study of the giant components of antiviral drug-drug complex networks.

Prado-Prado FJ, Martinez de la Vega O, Uriarte E, Ubeira FM, Chou KC, González-Díaz H.

Bioorg Med Chem. 2009 Jan 15;17(2):569-75. doi: 10.1016/j.bmc.2008.11.075. Epub 2008 Dec 6.

PMID:
19112024
4.

Unified QSAR approach to antimicrobials. Part 3: first multi-tasking QSAR model for input-coded prediction, structural back-projection, and complex networks clustering of antiprotozoal compounds.

Prado-Prado FJ, González-Díaz H, de la Vega OM, Ubeira FM, Chou KC.

Bioorg Med Chem. 2008 Jun 1;16(11):5871-80. doi: 10.1016/j.bmc.2008.04.068. Epub 2008 Apr 29.

PMID:
18485714
5.
6.

Application of predictive QSAR models to database mining: identification and experimental validation of novel anticonvulsant compounds.

Shen M, Béguin C, Golbraikh A, Stables JP, Kohn H, Tropsha A.

J Med Chem. 2004 Apr 22;47(9):2356-64.

PMID:
15084134
7.

Predicting antitrichomonal activity: a computational screening using atom-based bilinear indices and experimental proofs.

Marrero-Ponce Y, Meneses-Marcel A, Castillo-Garit JA, Machado-Tugores Y, Escario JA, Barrio AG, Pereira DM, Nogal-Ruiz JJ, Arán VJ, Martínez-Fernández AR, Torrens F, Rotondo R, Ibarra-Velarde F, Alvarado YJ.

Bioorg Med Chem. 2006 Oct 1;14(19):6502-24. Epub 2006 Jul 27.

PMID:
16875830
8.
9.

Computational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear discriminant analysis.

Castillo-Garit JA, Vega MC, Rolon M, Marrero-Ponce Y, Kouznetsov VV, Torres DF, Gómez-Barrio A, Bello AA, Montero A, Torrens F, Pérez-Giménez F.

Eur J Pharm Sci. 2010 Jan 31;39(1-3):30-6. doi: 10.1016/j.ejps.2009.10.007. Epub 2009 Oct 23.

PMID:
19854271
10.

Novel inhibitors of human histone deacetylase (HDAC) identified by QSAR modeling of known inhibitors, virtual screening, and experimental validation.

Tang H, Wang XS, Huang XP, Roth BL, Butler KV, Kozikowski AP, Jung M, Tropsha A.

J Chem Inf Model. 2009 Feb;49(2):461-76. doi: 10.1021/ci800366f.

PMID:
19182860
11.

QSAR modeling of mono- and bis-quaternary ammonium salts that act as antagonists at neuronal nicotinic acetylcholine receptors mediating dopamine release.

Zheng F, Bayram E, Sumithran SP, Ayers JT, Zhan CG, Schmitt JD, Dwoskin LP, Crooks PA.

Bioorg Med Chem. 2006 May 1;14(9):3017-37. Epub 2006 Jan 20.

PMID:
16431111
12.

Structure-based approach to pharmacophore identification, in silico screening, and three-dimensional quantitative structure-activity relationship studies for inhibitors of Trypanosoma cruzi dihydrofolate reductase function.

Schormann N, Senkovich O, Walker K, Wright DL, Anderson AC, Rosowsky A, Ananthan S, Shinkre B, Velu S, Chattopadhyay D.

Proteins. 2008 Dec;73(4):889-901. doi: 10.1002/prot.22115.

PMID:
18536013
13.

Dragon method for finding novel tyrosinase inhibitors: Biosilico identification and experimental in vitro assays.

Casañola-Martín GM, Marrero-Ponce Y, Khan MT, Ather A, Khan KM, Torrens F, Rotondo R.

Eur J Med Chem. 2007 Nov-Dec;42(11-12):1370-81. Epub 2007 Feb 23.

PMID:
17637486
14.

Insights for predicting blood-brain barrier penetration of CNS targeted molecules using QSPR approaches.

Fan Y, Unwalla R, Denny RA, Di L, Kerns EH, Diller DJ, Humblet C.

J Chem Inf Model. 2010 Jun 28;50(6):1123-33. doi: 10.1021/ci900384c.

PMID:
20578728
15.

Multi-target spectral moment: QSAR for antiviral drugs vs. different viral species.

Prado-Prado FJ, Borges F, Uriarte E, Peréz-Montoto LG, González-Díaz H.

Anal Chim Acta. 2009 Oct 5;651(2):159-64. doi: 10.1016/j.aca.2009.08.022. Epub 2009 Aug 25.

PMID:
19782806
16.

Prediction of tyrosinase inhibition activity using atom-based bilinear indices.

Marrero-Ponce Y, Khan MT, Casañola Martín GM, Ather A, Sultankhodzhaev MN, Torrens F, Rotondo R.

ChemMedChem. 2007 Apr;2(4):449-78.

PMID:
17366651
17.

Predictive model of blood-brain barrier penetration of organic compounds.

Ma XL, Chen C, Yang J.

Acta Pharmacol Sin. 2005 Apr;26(4):500-12.

18.

Prediction of blood-brain partitioning: a model based on ab initio calculated quantum chemical descriptors.

Van Damme S, Langenaeker W, Bultinck P.

J Mol Graph Model. 2008 Jun;26(8):1223-36. doi: 10.1016/j.jmgm.2007.11.004. Epub 2007 Nov 21.

PMID:
18178493
19.

Virtual screening and rational drug design method using structure generation system based on 3D-QSAR and docking.

Chen HF, Dong XC, Zen BS, Gao K, Yuan SG, Panaye A, Doucet JP, Fan BT.

SAR QSAR Environ Res. 2003 Aug;14(4):251-64.

PMID:
14506869
20.

A computer-based approach to the rational discovery of new trichomonacidal drugs by atom-type linear indices.

Marrero-Ponce Y, Machado-Tugores Y, Pereira DM, Escario JA, Barrio AG, Nogal-Ruiz JJ, Ochoa C, Arán VJ, Martínez-Fernández AR, Sánchez RN, Montero-Torres A, Torrens F, Meneses-Marcel A.

Curr Drug Discov Technol. 2005 Dec;2(4):245-65.

PMID:
16475921

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