-
1
-
-
40049096127
-
Synthesis, antifungal activity and CoMFA analysis of novel 1,2,4-triazolo[1,5-a]pyrimidine derivatives
-
Chen Q, Zhu XL, Jiang LL, Liu ZM, Yang GF. Synthesis, antifungal activity and CoMFA analysis of novel 1,2,4-triazolo[1,5-a]pyrimidine derivatives. Eur J Med Chem. 2008; 43: 595-603. http://dx.doi.org/10.1016/j.ejmech.2007.04.021
-
(2008)
Eur J Med Chem
, vol.43
, pp. 595-603
-
-
Chen, Q.1
Zhu, X.L.2
Jiang, L.L.3
Liu, Z.M.4
Yang, G.F.5
-
2
-
-
31044453322
-
Understanding the structure-activity and structure-selectivity correlation of cyclic guanine derivatives as phosphodiesterase-5 nhibitors by molecular docking, CoMFA and CoMSIA analyses
-
Yang GF, Lu HT, Xiong Y, Zhan CG. Understanding the structure-activity and structure-selectivity correlation of cyclic guanine derivatives as phosphodiesterase-5 nhibitors by molecular docking, CoMFA and CoMSIA analyses. Bioorg Med Chem. 2006; 14: 1462-1473. http://dx.doi.org/10.1016/j.bmc.2005.09.073
-
(2006)
Bioorg Med Chem
, vol.14
, pp. 1462-1473
-
-
Yang, G.F.1
Lu, H.T.2
Xiong, Y.3
Zhan, C.G.4
-
3
-
-
37249033641
-
Rational Design Based on Bioactive Conformation Analysis of Pyrimidinylbenzoates as Acetohydroxyacid Synthase Inhibitors by Integrating Molecular Docking, CoMFA, CoMSIA, and DFT Calculations
-
He YZ, Li YX, Zhu XL, Xi Z, Niu CW, Wan J, Zhang L, Yang GF. Rational Design Based on Bioactive Conformation Analysis of Pyrimidinylbenzoates as Acetohydroxyacid Synthase Inhibitors by Integrating Molecular Docking, CoMFA, CoMSIA, and DFT Calculations. J Chem Inf Model. 2007; 47: 2335-2344. http://dx.doi.org/10.1021/ci7002297
-
(2007)
J Chem Inf Model
, vol.47
, pp. 2335-2344
-
-
He, Y.Z.1
Li, Y.X.2
Zhu, X.L.3
Xi, Z.4
Niu, C.W.5
Wan, J.6
Zhang, L.7
Yang, G.F.8
-
4
-
-
78449253038
-
Design, syntheses and 3D-QSAR studies of novel N-phenyl pyrrolidin-2-ones and N-phenyl-1H-pyrrol- 2-ones as protoporphyrinogen oxidase inhibitors
-
Zhang L, Tan Y, Wang NX, Wu QY, Xi Z, Yang GF. Design, syntheses and 3D-QSAR studies of novel N-phenyl pyrrolidin-2-ones and N-phenyl-1H-pyrrol- 2-ones as protoporphyrinogen oxidase inhibitors. Bioorg Med Chem. 2010; 18: 7948-7956. http://dx.doi.org/10.1016/j.bmc.2010.09.036
-
(2010)
Bioorg Med Chem
, vol.18
, pp. 7948-7956
-
-
Zhang, L.1
Tan, Y.2
Wang, N.X.3
Wu, Q.Y.4
Xi, Z.5
Yang, G.F.6
-
7
-
-
0036606483
-
Principles of docking: An overview of search algorithms and a guide to scoring functions
-
Halperin I, Ma B, Wolfson H, Nussinov R. Principles of docking: an overview of search algorithms and a guide to scoring functions. Proteins 2002; 47: 409-443. http://dx.doi.org/10.1002/prot.10115.abs
-
(2002)
Proteins
, vol.47
, pp. 409-443
-
-
Halperin, I.1
Ma, B.2
Wolfson, H.3
Nussinov, R.4
-
8
-
-
0031084988
-
Strategy for Variable Selection in QSAR Studies: GA-Based PLS Analysis of Calcium Channel Antagonists
-
Hasegawa K, Miyashita Y, Funatsu K. GA Strategy for Variable Selection in QSAR Studies: GA-Based PLS Analysis of Calcium Channel Antagonists. J Chem Inf Comput Sci. 1997; 37: 306-310. http://dx.doi.org/10.1021/ci960047x
-
(1997)
J Chem Inf Comput Sci
, vol.37
, pp. 306-310
-
-
Hasegawa, K.1
Miyashita, Y.2
Funatsu, K.G.A.3
-
9
-
-
0027310371
-
Generating Optimal Linear PLS Estimations (GOLPE): An Advanced Chemometric Tool for Handling 3D QSAR Problems
-
Baroni M, Costantino G, Cruciani G, Riganelli D, Valigi R, Clementi S. Generating Optimal Linear PLS Estimations (GOLPE): An Advanced Chemometric Tool for Handling 3D QSAR Problems. Quant Struct-Act Rel. 1993; 12: 9-20. http://dx.doi.org/10.1002/qsar.19930120103
-
(1993)
Quant Struct-Act Rel
, vol.12
, pp. 9-20
-
-
Baroni, M.1
Costantino, G.2
Cruciani, G.3
Riganelli, D.4
Valigi, R.5
Clementi, S.6
-
10
-
-
0030920575
-
Smart region definition: A new way to improve the predictive ability and interpretability of threedimensional quantitative structure-activity relationships
-
Pastor M, Cruciani G, Clementi S. Smart region definition: a new way to improve the predictive ability and interpretability of threedimensional quantitative structure-activity relationships. J Med Chem. 1997; 40: 1455-1464. http://dx.doi.org/10.1021/jm9608016
-
(1997)
J Med Chem
, vol.40
, pp. 1455-1464
-
-
Pastor, M.1
Cruciani, G.2
Clementi, S.3
-
11
-
-
0000936955
-
Prediction-weighted partial least-squares regression method (PWPLS) 2: Application to CoMFA
-
Tominaga Y, Fujiwara I. Prediction-weighted partial least-squares regression method (PWPLS) 2: Application to CoMFA. J Chem Inf Comput Sci. 1997; 37: 1152-1157. http://dx.doi.org/10.1021/ci970025q
-
(1997)
J Chem Inf Comput Sci
, vol.37
, pp. 1152-1157
-
-
Tominaga, Y.1
Fujiwara, I.2
-
12
-
-
0029655006
-
Cross-validated R2-guided region selection for comparative molecular field analysis: A simple method to achieve consistent results
-
Cho S, J Tropsha A. Cross-validated R2-guided region selection for comparative molecular field analysis: a simple method to achieve consistent results. J Med Chem. 1995; 38: 1060-1066. http://dx.doi.org/10.1021/jm00007a003
-
(1995)
J Med Chem
, vol.38
, pp. 1060-1066
-
-
Cho, S.J.1
Tropsha, A.2
-
13
-
-
0027930292
-
Compass: Predicting Biological Activities from Molecular Surface Properties. Performance Comparisons on a Steroid Benchmark
-
Jain AN, Koile K, Chapman D. Compass: Predicting Biological Activities from Molecular Surface Properties. Performance Comparisons on a Steroid Benchmark. J Med Chem. 1994; 37: 2315-2327. http://dx.doi.org/10.1021/jm00041a010
-
(1994)
J Med Chem
, vol.37
, pp. 2315-2327
-
-
Jain, A.N.1
Koile, K.2
Chapman, D.3
-
14
-
-
2942708194
-
SURFCOMP: A Novel Graph-Based Approach to Molecular Surface Comparison
-
Hofbauer C, Lohninger H, Aszódi A. SURFCOMP: A Novel Graph-Based Approach to Molecular Surface Comparison. J Chem Inf Comput Sci. 2004; 44: 837-847. http://dx.doi.org/10.1021/ci0342371
-
(2004)
J Chem Inf Comput Sci
, vol.44
, pp. 837-847
-
-
Hofbauer, C.1
Lohninger, H.2
Aszódi, A.3
-
15
-
-
0036522888
-
The Comparative Molecular Surface Analysis (COMSA) - A Nongrid 3D QSAR Method by a Coupled Neural Network and PLS System: Predicting pKa Values of Benzoic and Alkanoic Acids
-
Polański J, Gieleciak R, Bak A. The Comparative Molecular Surface Analysis (COMSA) - A Nongrid 3D QSAR Method by a Coupled Neural Network and PLS System: Predicting pKa Values of Benzoic and Alkanoic Acids. J Chem Inf Comput Sci. 2002; 42: 184-191. http://dx.doi.org/10.1021/ci010031t
-
(2002)
J Chem Inf Comput Sci
, vol.42
, pp. 184-191
-
-
Polański, J.1
Gieleciak, R.2
Bak, A.3
-
16
-
-
18744377281
-
AFMoC Enhances Predictivity of 3D QSAR: A Case Study with DOXP-reductoisomerase
-
Silber K, Heidler P, Kurz T, Klebe G. AFMoC Enhances Predictivity of 3D QSAR: A Case Study with DOXP-reductoisomerase. J Med Chem. 2005; 48: 3547-3563. http://dx.doi.org/10.1021/jm0491501
-
(2005)
J Med Chem
, vol.48
, pp. 3547-3563
-
-
Silber, K.1
Heidler, P.2
Kurz, T.3
Klebe, G.4
-
17
-
-
0002531182
-
Comparative molecular similarity indices analysis: CoMSIA
-
Klebe G. Comparative molecular similarity indices analysis: CoMSIA. 3D QSAR in Drug Design 2002; 3: 87-104. http://dx.doi.org/10.1007/0-306-46858-1_6
-
(2002)
3D QSAR In Drug Design
, vol.3
, pp. 87-104
-
-
Klebe, G.1
-
18
-
-
77957834344
-
3D-QSAR analysis of human immunodeficiency virus entry-1 inhibitors by CoMFA and CoMSIA
-
Pirhadi S, Ghasemi JB. 3D-QSAR analysis of human immunodeficiency virus entry-1 inhibitors by CoMFA and CoMSIA. Eur J Med Chem. 2010; 45: 4897-4903. http://dx.doi.org/10.1016/j.ejmech.2010.07.062
-
(2010)
Eur J Med Chem
, vol.45
, pp. 4897-4903
-
-
Pirhadi, S.1
Ghasemi, J.B.2
-
19
-
-
41549129876
-
Toward robust QSPR models: Synergistic utilization of robust regression and variable elimination
-
Grohmann R, Schindler T. Toward robust QSPR models: Synergistic utilization of robust regression and variable elimination. J Comput Chem. 2008; 29: 847-860. http://dx.doi.org/10.1002/jcc.20831
-
(2008)
J Comput Chem
, vol.29
, pp. 847-860
-
-
Grohmann, R.1
Schindler, T.2
-
20
-
-
78651234224
-
Toward better QSAR/QSPR modeling: Simultaneous outlier detection and variable selection using distribution of model features
-
Cao D, Liang Y, Xu Q, Yun Y, Li H. Toward better QSAR/QSPR modeling: simultaneous outlier detection and variable selection using distribution of model features. J Comput Aid Mol Des. 2011; 25: 67-80. http://dx.doi.org/10.1007/s10822-010-9401-1
-
(2011)
J Comput Aid Mol Des
, vol.25
, pp. 67-80
-
-
Cao, D.1
Liang, Y.2
Xu, Q.3
Yun, Y.4
Li, H.5
-
21
-
-
79959749021
-
Histamine and antihistamines
-
Mahdy A M, Webster NR. Histamine and antihistamines. Anaesth Intensive Care Med. 2011; 12: 324-329. http://dx.doi.org/10.1016/j.mpaic.2008.04.016
-
(2011)
Anaesth Intensive Care Med
, vol.12
, pp. 324-329
-
-
Mahdy, A.M.1
Webster, N.R.2
-
22
-
-
84866491503
-
-
Information system for G protein-coupled receptors
-
Information system for G protein-coupled receptors. http://www.gpcr.org/7tm/
-
-
-
-
23
-
-
72049126087
-
Protein-coupled receptors as targets for drug design
-
de la Nuez Veulens A, Rodríguez RG. Protein-coupled receptors as targets for drug design. Biotecnol Apl. 2009; 26: 24-33.
-
(2009)
Biotecnol Apl
, vol.26
, pp. 24-33
-
-
Rodríguez, R.G.1
-
24
-
-
0023653116
-
Highly potent and selective ligands for histamine H3-receptors
-
Arrang JM, Garbarg M, Lancelo JC, Lecomte JM, Pollard H, Robba M, Schunack W, Schwartz JC. Highly potent and selective ligands for histamine H3-receptors. Nature. 1987; 327: 117-123. http://dx.doi.org/10.1038/327117a0
-
(1987)
Nature
, vol.327
, pp. 117-123
-
-
Arrang, J.M.1
Garbarg, M.2
Lancelo, J.C.3
Lecomte, J.M.4
Pollard, H.5
Robba, M.6
Schunack, W.7
Schwartz, J.C.8
-
25
-
-
0033051582
-
Cloning and functional expression of the human histamine H3 receptor
-
Lovenberg TW, Roland BL, Wilson SJ, Jiang X, Pyati J, Huvar A, Jackson MR, Erlander MG. Cloning and functional expression of the human histamine H3 receptor. Mol Pharmacol. 1999; 55: 1101-1107. http://www.ncbi.nlm.nih.gov/pubmed/10347254
-
(1999)
Mol Pharmacol
, vol.55
, pp. 1101-1107
-
-
Lovenberg, T.W.1
Roland, B.L.2
Wilson, S.J.3
Jiang, X.4
Pyati, J.5
Huvar, A.6
Jackson, M.R.7
Erlander, M.G.8
-
26
-
-
0041418310
-
A new class of diamine-based human histamine H3 receptor antagonists: 4-(aminoalkoxy) benzylamines
-
Apodaca R, Dvorak CA, Xiao W, Barbier AJ, Boggs JD, Wilson SJ, Lovenberg TW, Carruthers NI. A new class of diamine-based human histamine H3 receptor antagonists: 4-(aminoalkoxy) benzylamines. J Med Chem. 2003; 46: 3938-3944. http://dx.doi.org/10.1021/jm030185v
-
(2003)
J Med Chem
, vol.46
, pp. 3938-3944
-
-
Apodaca, R.1
Dvorak, C.A.2
Xiao, W.3
Barbier, A.J.4
Boggs, J.D.5
Wilson, S.J.6
Lovenberg, T.W.7
Carruthers, N.I.8
-
27
-
-
33646004318
-
Three-dimensional models of histamine H3 receptor antagonist complexes and their pharmacophore
-
Axe FU, Bembenek SD, Szalma S. Three-dimensional models of histamine H3 receptor antagonist complexes and their pharmacophore. J Mol Graph Model. 2006; 24: 456-464. http://dx.doi.org/10.1016/j.jmgm.2005.10.005
-
(2006)
J Mol Graph Model
, vol.24
, pp. 456-464
-
-
Axe, F.U.1
Bembenek, S.D.2
Szalma, S.3
-
28
-
-
77958021430
-
Building a MCHR1 homology model provides insight into the receptor-antagonist contacts that are important for the development of new anti-obesity agents
-
Cirauqui N, Schrey AK, Galiano S, Ceras J, Pérez-Silanes S, Aldana I, Monge A, Kühne R. Building a MCHR1 homology model provides insight into the receptor-antagonist contacts that are important for the development of new anti-obesity agents. Biorg Med Chem. 2010;18: 7365-7379. http://dx.doi.org/10.1016/j.bmc.2010.09.014
-
(2010)
Biorg Med Chem
, vol.18
, pp. 7365-7379
-
-
Cirauqui, N.1
Schrey, A.K.2
Galiano, S.3
Ceras, J.4
Pérez-Silanes, S.5
Aldana, I.6
Monge, A.7
Kühne, R.8
-
29
-
-
36749011925
-
Molecular modeling of histamine H3 receptor and QSAR studies on arylbenzofuran derived H3 antagonists
-
Dastmalchi S, Hamzeh-Mivehroud M, Ghafourian T, Hamzeiy H. Molecular modeling of histamine H3 receptor and QSAR studies on arylbenzofuran derived H3 antagonists. J Mol Graph Model. 2008; 26: 834-844. http://dx.doi.org/10.1016/j.jmgm.2007.05.002
-
(2008)
J Mol Graph Model
, vol.26
, pp. 834-844
-
-
Dastmalchi, S.1
Hamzeh-Mivehroud, M.2
Ghafourian, T.3
Hamzeiy, H.4
-
30
-
-
23944469920
-
Validation of a histamine H3 receptor model through structure-activity relationships for classical H3 antagonists
-
Lorenzi S, Mor M, Bordi F, Rivara S, Rivara M, Morini G, Bertoni S, Ballabeni V, Barocelli E, Plazzi PV. Validation of a histamine H3 receptor model through structure-activity relationships for classical H3 antagonists. Biorg Med Chem. 2005; 13: 5647-5657. http://dx.doi.org/10.1016/j.bmc.2005.05.072
-
(2005)
Biorg Med Chem
, vol.13
, pp. 5647-5657
-
-
Lorenzi, S.1
Mor, M.2
Bordi, F.3
Rivara, S.4
Rivara, M.5
Morini, G.6
Bertoni, S.7
Ballabeni, V.8
Barocelli, E.9
Plazzi, P.V.10
-
31
-
-
33746894730
-
Dibasic non-imidazole histamine H3 receptor antagonists with a rigid biphenyl scaffold
-
Morini G, Comini M, Rivara M, Rivara S, Lorenzi S, Bordi F, Mor M, Flammini L, Bertoni S, Ballabeni V. Dibasic non-imidazole histamine H3 receptor antagonists with a rigid biphenyl scaffold. Biorg Med Chem Lett. 2006; 16: 4063-4067. http://dx.doi.org/10.1016/j.bmcl.2006.04.092
-
(2006)
Biorg Med Chem Lett
, vol.16
, pp. 4063-4067
-
-
Morini, G.1
Comini, M.2
Rivara, M.3
Rivara, S.4
Lorenzi, S.5
Bordi, F.6
Mor, M.7
Flammini, L.8
Bertoni, S.9
Ballabeni, V.10
-
32
-
-
0027244502
-
Histamine inhibits dopamine release in the mouse striatum via presynaptic H 3 receptors
-
Schlicker E, Fink K, Detzner M, Göthert M. Histamine inhibits dopamine release in the mouse striatum via presynaptic H 3 receptors. J Neural Transm. 1993; 93: 1-10. http://dx.doi.org/10.1007/BF01244933
-
(1993)
J Neural Transm
, vol.93
, pp. 1-10
-
-
Schlicker, E.1
Fink, K.2
Detzner, M.3
Göthert, M.4
-
33
-
-
0030610371
-
Histamine H3 receptor activation selectively inhibits dopamine D1 receptor-dependent [3H] GABA release from depolarization-stimulated slices of rat substantia nigra pars reticulata
-
Garcia M, Floran B, Arias-Montano J, Young J, Aceves J. Histamine H3 receptor activation selectively inhibits dopamine D1 receptor-dependent [3H] GABA release from depolarization-stimulated slices of rat substantia nigra pars reticulata. J Neurosci. 1997; 80: 241-249. http://dx.doi.org/10.1016/S0306-4522(97)00100-0
-
(1997)
J Neurosci
, vol.80
, pp. 241-249
-
-
Garcia, M.1
Floran, B.2
Arias-Montano, J.3
Young, J.4
Aceves, J.5
-
34
-
-
0028987494
-
Characterization of histamine H3 receptors regulating acetylcholine release in rat entorhinal cortex
-
Arrang J, Drutel G, Schwartz J. Characterization of histamine H3 receptors regulating acetylcholine release in rat entorhinal cortex. Br J Pharmacol. 1995; 114: 1518-1522. http://dx.doi.org/10.1111/j.1476-5381.1995.tb13379.x
-
(1995)
Br J Pharmacol
, vol.114
, pp. 1518-1522
-
-
Arrang, J.1
Drutel, G.2
Schwartz, J.3
-
35
-
-
0024817581
-
Inhibition of noradrenaline release in the rat brain cortex via presynaptic H 3 receptors
-
Schlicker E, Fink K, Hinterthaner M, Göthert M. Inhibition of noradrenaline release in the rat brain cortex via presynaptic H 3 receptors. Naunyn Schmiedebergs Arch Pharmacol. 1989; 340: 633-638. http://dx.doi.org/10.1007/BF00717738
-
(1989)
Naunyn Schmiedebergs Arch Pharmacol
, vol.340
, pp. 633-638
-
-
Schlicker, E.1
Fink, K.2
Hinterthaner, M.3
Göthert, M.4
-
36
-
-
0023821071
-
Histamine H3 receptor-mediated inhibition of serotonin release in the rat brain cortex
-
Schlicker E, Betz R, Göthert M. Histamine H3 receptor-mediated inhibition of serotonin release in the rat brain cortex. Naunyn Schmiedebergs Arch Pharmacol. 1988; 337: 588-590. http://dx.doi.org/10.1007/BF00182737
-
(1988)
Naunyn Schmiedebergs Arch Pharmacol
, vol.337
, pp. 588-590
-
-
Schlicker, E.1
Betz, R.2
Göthert, M.3
-
37
-
-
14044275765
-
The histamine H3 receptor: From gene cloning to H3 receptor drugs
-
Leurs R, Bakker RA, Timmerman H, de Esch IJP. The histamine H3 receptor: from gene cloning to H3 receptor drugs. Nat Rev Drug Discov. 2005; 4: 107-120. http://dx.doi.org/10.1038/nrd1631
-
(2005)
Nat Rev Drug Discov
, vol.4
, pp. 107-120
-
-
Leurs, R.1
Bakker, R.A.2
Timmerman, H.3
de Esch, I.J.P.4
-
38
-
-
78650800249
-
Discovery of histamine H3 antagonists for the treatment of cognitive disorders and Alzheimer's disease
-
Brioni JD, Esbenshade TA, Garrison TR, Bitner SR, Cowart MD. Discovery of histamine H3 antagonists for the treatment of cognitive disorders and Alzheimer's disease. J Pharmacol Exp Ther. 2011; 336: 38-46. http://dx.doi.org/10.1124/jpet.110.166876
-
(2011)
J Pharmacol Exp Ther
, vol.336
, pp. 38-46
-
-
Brioni, J.D.1
Esbenshade, T.A.2
Garrison, T.R.3
Bitner, S.R.4
Cowart, M.D.5
-
39
-
-
79959959298
-
The Histamine H3 Receptor as a Therapeutic Drug Target for Metabolic Disorders: Status, Challenges and Opportunities
-
Plancher J-M. The Histamine H3 Receptor as a Therapeutic Drug Target for Metabolic Disorders: Status, Challenges and Opportunities. Curr Top Med Chem. 2011; 11: 1430-1446. http://dx.doi.org/10.2174/156802611795860906
-
(2011)
Curr Top Med Chem
, vol.11
, pp. 1430-1446
-
-
Plancher, J.-M.1
-
40
-
-
79954421304
-
Histamine receptors in the CNS as targets for therapeutic intervention
-
Passani MB, Blandina P. Histamine receptors in the CNS as targets for therapeutic intervention. Trends Pharmacol Sci. 2011; 32: 242-249. http://dx.doi.org/10.1016/j.tips.2011.01.003
-
(2011)
Trends Pharmacol Sci
, vol.32
, pp. 242-249
-
-
Passani, M.B.1
Blandina, P.2
-
41
-
-
0000120265
-
All-orientation search and all-placement search in comparative molecular field analysis
-
Wang R, Gao Y, Liu L, Lai L. All-orientation search and all-placement search in comparative molecular field analysis. J Mol Model. 1998; 4: 276-283. http://dx.doi.org/10.1007/s008940050085
-
(1998)
J Mol Model
, vol.4
, pp. 276-283
-
-
Wang, R.1
Gao, Y.2
Liu, L.3
Lai, L.4
-
42
-
-
84866487949
-
-
OECD principles for the validation of (Q)SARs
-
OECD principles for the validation of (Q)SARs. http://www.oecd.org/dataoecd/33/37/37849783.pdf
-
-
-
-
43
-
-
0036006911
-
Beware of q2!
-
Golbraikh A, Tropsha A. Beware of q2! J Mol Graph Model. 2002; 20: 269-276. http://dx.doi.org/10.1016/S1093-3263(01)00123-1
-
(2002)
J Mol Graph Model
, vol.20
, pp. 269-276
-
-
Golbraikh, A.1
Tropsha, A.2
-
44
-
-
0038724207
-
The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models
-
Tropsha A, Gramatica P, Gombar VK. The importance of being earnest: validation is the absolute essential for successful application and interpretation of QSPR models. QSAR Comb Sci. 2003; 22: 69-77. http://dx.doi.org/10.1002/qsar.200390007
-
(2003)
QSAR Comb Sci
, vol.22
, pp. 69-77
-
-
Tropsha, A.1
Gramatica, P.2
Gombar, V.K.3
-
45
-
-
77956964002
-
Best practices for QSAR model development, validation, and exploitation
-
Tropsha A. Best practices for QSAR model development, validation, and exploitation. Mol Inf. 2010; 29: 476-488. http://dx.doi.org/10.1002/minf.201000061
-
(2010)
Mol Inf
, vol.29
, pp. 476-488
-
-
Tropsha, A.1
-
46
-
-
0037057102
-
Representative subset selection
-
Daszykowski M, Walczak B, Massart D. Representative subset selection. Anal Chim Acta 2002; 468: 91-103. http://dx.doi.org/10.1016/S0003-2670(02)00651-7
-
(2002)
Anal Chim Acta
, vol.468
, pp. 91-103
-
-
Daszykowski, M.1
Walczak, B.2
Massart, D.3
-
47
-
-
34250628103
-
Principles of QSAR models validation: Internal and external
-
Gramatica P. Principles of QSAR models validation: internal and external. QSAR Comb Sci. 2007; 26: 694-701. http://dx.doi.org/10.1002/qsar.200610151
-
(2007)
QSAR Comb Sci
, vol.26
, pp. 694-701
-
-
Gramatica, P.1
-
48
-
-
20844450385
-
Statistical variation in progressive scrambling
-
Clark RD, Fox PC. Statistical variation in progressive scrambling. J Comput Aid Mol Des. 2004; 18: 563-576. http://dx.doi.org/10.1007/s10822-004-4077-z
-
(2004)
J Comput Aid Mol Des
, vol.18
, pp. 563-576
-
-
Clark, R.D.1
Fox, P.C.2
-
49
-
-
77953288561
-
In vitro studies on a class of quinoline containing histamine H3 antagonists
-
Liu H, Altenbach RJ, Diaz GJ, Manelli AM, Martin RL, Miller TR, Esbenshade TA, Brioni JD, Cowart MD. In vitro studies on a class of quinoline containing histamine H3 antagonists. Bioorg Med Chem Lett. 2010; 20: 3295-3300. http://dx.doi.org/10.1016/j.bmcl.2010.04.045
-
(2010)
Bioorg Med Chem Lett
, vol.20
, pp. 3295-3300
-
-
Liu, H.1
Altenbach, R.J.2
Diaz, G.J.3
Manelli, A.M.4
Martin, R.L.5
Miller, T.R.6
Esbenshade, T.A.7
Brioni, J.D.8
Cowart, M.D.9
-
50
-
-
0003291650
-
Smeyers-Verbeke J
-
The netherlands: Elsevier Science Pub Co
-
Massart D, Vandeginste B, Buydens L, De Jong S, Lewi P, Smeyers-Verbeke J. In: Handbook of chemometrics and qualimetrics: Part A. The netherlands: Elsevier Science Pub Co, 1997.
-
Handbook of Chemometrics and Qualimetrics: Part A
, pp. 1997
-
-
Massart, D.1
Vandeginste, B.2
Buydens, L.3
de Jong, S.4
Lewi, P.5
-
51
-
-
0035948747
-
The successive projections algorithm for variable selection in spectroscopic multicomponent analysis
-
Araújo MCU, Saldanha TCB, Galvão RKH, Yoneyama T, Chame HC, Visani V. The successive projections algorithm for variable selection in spectroscopic multicomponent analysis. Chemom Intell Lab Syst. 2001; 57: 65-73. http://dx.doi.org/10.1016/S0169-7439(01)00119-8
-
(2001)
Chemom Intell Lab Syst
, vol.57
, pp. 65-73
-
-
Araújo, M.C.U.1
Saldanha, T.C.B.2
Galvão, R.K.H.3
Yoneyama, T.4
Chame, H.C.5
Visani, V.6
-
52
-
-
23944472111
-
A new search algorithm for QSPR/QSAR theories: Normal boiling points of some organic molecules
-
Duchowicz PR, Castro EA, Fernandez FM, Gonzalez MP. A new search algorithm for QSPR/QSAR theories: Normal boiling points of some organic molecules. Chem Phys Lett. 2005; 412: 376-380. http://dx.doi.org/10.1016/j.cplett.2005.07.016
-
(2005)
Chem Phys Lett
, vol.412
, pp. 376-380
-
-
Duchowicz, P.R.1
Castro, E.A.2
Fernandez, F.M.3
Gonzalez, M.P.4
-
53
-
-
33746220237
-
QSAR for non-nucleoside inhibitors of HIV-1 reverse transcriptase
-
Duchowicz PR, Fernández M, Caballero J, Castro EA, Fernández FM. QSAR for non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorg Med Chem. 2006; 14: 5876-5889. http://dx.doi.org/10.1016/j.bmc.2006.05.027
-
(2006)
Bioorg Med Chem
, vol.14
, pp. 5876-5889
-
-
Duchowicz, P.R.1
Fernández, M.2
Caballero, J.3
Castro, E.A.4
Fernández, F.M.5
-
54
-
-
77957243205
-
Replacement Method and Enhanced Replacement Method Versus the Genetic Algorithm Approach for the Selection of Molecular Descriptors in QSPR/QSAR Theories
-
Mercader AG, Duchowicz PR, Fernandez FM, Castro EA. Replacement Method and Enhanced Replacement Method Versus the Genetic Algorithm Approach for the Selection of Molecular Descriptors in QSPR/QSAR Theories. J Chem Inf Comput Sci. 2010; 50: 1542-1548. http://dx.doi.org/10.1021/ci100103r
-
(2010)
J Chem Inf Comput Sci
, vol.50
, pp. 1542-1548
-
-
Mercader, A.G.1
Duchowicz, P.R.2
Fernandez, F.M.3
Castro, E.A.4
-
55
-
-
43849096919
-
Modified and enhanced replacement method for the selection of molecular descriptors in QSAR and QSPR theories
-
Mercader AG, Duchowicz PR, Fernández FM, Castro EA. Modified and enhanced replacement method for the selection of molecular descriptors in QSAR and QSPR theories. Chemom Intell Lab Syst. 2008; 92: 138-144. http://dx.doi.org/10.1016/j.chemolab.2008.02.005
-
(2008)
Chemom Intell Lab Syst
, vol.92
, pp. 138-144
-
-
Mercader, A.G.1
Duchowicz, P.R.2
Fernández, F.M.3
Castro, E.A.4
-
56
-
-
69249222925
-
Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds
-
Mercader AG, Duchowicz PR, Fernández FM, Castro EA, Cabrerizo FM, Thomas AH. Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds. J Mol Graph Model. 2009; 28: 12-19. http://dx.doi.org/10.1016/j.jmgm.2009.03.002
-
(2009)
J Mol Graph Model
, vol.28
, pp. 12-19
-
-
Mercader, A.G.1
Duchowicz, P.R.2
Fernández, F.M.3
Castro, E.A.4
Cabrerizo, F.M.5
Thomas, A.H.6
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