-
1
-
-
0842283490
-
QSAR modeling of HIV-1 reverse transcriptase inhibitor 2-amino-6-arylsulfonylbenzonitriles and congeners using molecular connectivity and E-state parameters
-
Roy, K. and Leonard, J. (2004) QSAR modeling of HIV-1 reverse transcriptase inhibitor 2-amino-6-arylsulfonylbenzonitriles and congeners using molecular connectivity and E-state parameters. Bioorg Med Chem, 12, pp. 745-754.
-
(2004)
Bioorg Med Chem
, vol.12
, pp. 745-754
-
-
Roy, K.1
Leonard, J.2
-
2
-
-
32344439358
-
PNN model for in silico evaluation of anti-HIV activity and mechanism of action
-
Villar, S., Santana, L. and Uriate, E. (2006) PNN model for in silico evaluation of anti-HIV activity and mechanism of action. J Med Chem, 49:3, pp. 118-1124.
-
(2006)
J Med Chem
, vol.49
, Issue.3
, pp. 118-1124
-
-
Villar, S.1
Santana, L.2
Uriate, E.3
-
3
-
-
22444444421
-
Topological descriptors in modeling the HIV inhibitory activity of 2-aryl 3-pyridyl-thiazolidin 4-ones
-
Prabhakar, YS, Rawal, RK, Gupta, MK, Solomon, VR and Katti, SB (2005) Topological descriptors in modeling the HIV inhibitory activity of 2-aryl 3-pyridyl-thiazolidin 4-ones. Comb Chem High Throughput Screen, 8:5, pp. 431-437.
-
(2005)
Comb Chem High Throughput Screen
, vol.8
, Issue.5
, pp. 431-437
-
-
Prabhakar, Y.S.1
Rawal, R.K.2
Gupta, M.K.3
Solomon, V.R.4
Katti, S.B.5
-
4
-
-
0041698437
-
Receptor-independent 4D-QSAR analysis of a set of norstatine derived inhibitors of HIV-1 protease
-
Senese, CL and Hopfinger, AJ (2003) Receptor-independent 4D-QSAR analysis of a set of norstatine derived inhibitors of HIV-1 protease. J Chem Inf Comput Sci, 43, pp. 1297-1307.
-
(2003)
J Chem Inf Comput Sci
, vol.43
, pp. 1297-1307
-
-
Senese, C.L.1
Hopfinger, A.J.2
-
5
-
-
0036520841
-
3D-QSAR and molecular modeling of HIV-1 integrase inhibitors
-
Makhija, MT and Kulkarni, VM (2002) 3D-QSAR and molecular modeling of HIV-1 integrase inhibitors. J Comp Aided Mol Des, 16:3, pp. 181-200.
-
(2002)
J Comp Aided Mol Des
, vol.16
, Issue.3
, pp. 181-200
-
-
Makhija, M.T.1
Kulkarni, V.M.2
-
6
-
-
0037075132
-
CoMFA and CoMSIA 3D-QSAR and docking studies on conformationally-restrained cinnamoyl HIV-1 integrase inhibitors: Exploration of a binding mode at the active site
-
Buolamwini, JK and Assefa, H. (2002) CoMFA and CoMSIA 3D-QSAR and docking studies on conformationally-restrained cinnamoyl HIV-1 integrase inhibitors: Exploration of a binding mode at the active site. J Med Chem, 45:4, pp. 841-852.
-
(2002)
J Med Chem
, vol.45
, Issue.4
, pp. 841-852
-
-
Buolamwini, J.K.1
Assefa, H.2
-
7
-
-
2342565108
-
Prediction of biological targets using PNN and atom-type descriptors
-
Niwa, T. (2004) Prediction of biological targets using PNN and atom-type descriptors. J Med Chem, 47:10, pp. 2645-2650.
-
(2004)
J Med Chem
, vol.47
, Issue.10
, pp. 2645-2650
-
-
Niwa, T.1
-
8
-
-
0345724883
-
Evolutionary optimization, backpropagation and data preparation issues in QSAR modeling of HIV inhibition by HEPT derivatives
-
Weekes, D. and Fogel, GB (2003) Evolutionary optimization, backpropagation and data preparation issues in QSAR modeling of HIV inhibition by HEPT derivatives. Biosystems, 72, pp. 149-158.
-
(2003)
Biosystems
, vol.72
, pp. 149-158
-
-
Weekes, D.1
Fogel, G.B.2
-
9
-
-
0344686399
-
A simple clustering technique to improve QSAR model selection and predictivity: Application to a receptor independent 4D-QSAR analysis of cyclic urea derived inhibitors of HIV-1 protease
-
Senese, CL and Hopfinger, AJ (2003) A simple clustering technique to improve QSAR model selection and predictivity: Application to a receptor independent 4D-QSAR analysis of cyclic urea derived inhibitors of HIV-1 protease. J Chem Inf Comp Sci, 43:6, pp. 2180-2193.
-
(2003)
J Chem Inf Comp Sci
, vol.43
, Issue.6
, pp. 2180-2193
-
-
Senese, C.L.1
Hopfinger, A.J.2
-
10
-
-
0034463939
-
3D-QSAR study on HIV-1 RT inhibitors in the class of dipyridodiazepinone derivatives, using CoMFA
-
Pungpo, P. and Hannongbua, S. (2000) 3D-QSAR study on HIV-1 RT inhibitors in the class of dipyridodiazepinone derivatives, using CoMFA. J Mol Graph Model, 18:6, pp. 581-590.
-
(2000)
J Mol Graph Model
, vol.18
, Issue.6
, pp. 581-590
-
-
Pungpo, P.1
Hannongbua, S.2
-
11
-
-
12144279076
-
Docking and 3-D QSAR studies on indolyl aryl sulfones. Binding mode exploration at the HIV-1 reverse transcriptase non-nucleoside binding site and design of highly active N-(2-Hydroxyethyl) carboxamide and N-(2-Hydroxyethyl) carbohydrazide derivatives
-
Ragno, R., Artico, M., Martino, GD, Regina, GL, Coluccia, A., Pasquali, AD and Silvestri, R. (2005) Docking and 3-D QSAR studies on indolyl aryl sulfones. Binding mode exploration at the HIV-1 reverse transcriptase non-nucleoside binding site and design of highly active N-(2-Hydroxyethyl) carboxamide and N-(2-Hydroxyethyl) carbohydrazide derivatives. J Med Chem, 48, pp. 213-223.
-
(2005)
J Med Chem
, vol.48
, pp. 213-223
-
-
Ragno, R.1
Artico, M.2
Martino, G.D.3
Regina, G.L.4
Coluccia, A.5
Pasquali, A.D.6
Silvestri, R.7
-
12
-
-
2942550228
-
Classical QSAR modeling of HIV-1 reverse transcriptase inhibitor 2-amino-6-arylsulfonylbenzonitriles and congener
-
Leonard, JT and Roy, K. (2004) Classical QSAR modeling of HIV-1 reverse transcriptase inhibitor 2-amino-6-arylsulfonylbenzonitriles and congener. QSAR Comb Sci, 23, pp. 23-35.
-
(2004)
QSAR Comb Sci
, vol.23
, pp. 23-35
-
-
Leonard, J.T.1
Roy, K.2
-
13
-
-
4344677342
-
QSAR modeling of anti-HIV activities of alkenyldiarylmethanes using topological and physicochemical descriptors
-
Leonard, JT and Roy, K. (2003) QSAR modeling of anti-HIV activities of alkenyldiarylmethanes using topological and physicochemical descriptors. Drug Des Discov, 18, pp. 165-180.
-
(2003)
Drug Des Discov
, vol.18
, pp. 165-180
-
-
Leonard, J.T.1
Roy, K.2
-
14
-
-
8544262940
-
Classical QSAR modeling of CCR5 receptor binding affinity of substituted benzylpyrazoles
-
Leonard, JT and Roy, K. (2004) Classical QSAR modeling of CCR5 receptor binding affinity of substituted benzylpyrazoles. QSAR Comb Sci, 23, pp. 387-398.
-
(2004)
QSAR Comb Sci
, vol.23
, pp. 387-398
-
-
Leonard, J.T.1
Roy, K.2
-
15
-
-
23044466157
-
Classical QSAR modeling of anti-HIV 2,3-diaryl-1,3-thiazolidin-4-ones
-
Roy, K. and Leonard, JT (2005) Classical QSAR modeling of anti-HIV 2,3-diaryl-1,3-thiazolidin-4-ones. QSAR Comb Sci, 24, pp. 579-592.
-
(2005)
QSAR Comb Sci
, vol.24
, pp. 579-592
-
-
Roy, K.1
Leonard, J.T.2
-
16
-
-
15244357416
-
QSAR by LFER model of cytotoxicity data of anti-HIV 5-phenyl-1-phenylamino-1H-imidazole derivatives using principal component factor analysis and genetic function approximation
-
Roy, K. and Leonard, JT (2005) QSAR by LFER model of cytotoxicity data of anti-HIV 5-phenyl-1-phenylamino-1H-imidazole derivatives using principal component factor analysis and genetic function approximation. Bioorg Med Chem, 13, pp. 2967-2973.
-
(2005)
Bioorg Med Chem
, vol.13
, pp. 2967-2973
-
-
Roy, K.1
Leonard, J.T.2
-
17
-
-
33645354815
-
Topological QSAR modeling of cytotoxicity data of anti-HIV5-phenyl-1-phenylamino-imidazole derivatives using GFA, G/PLS, FA and PCRA techniques
-
Roy, K. and Leonard, JT (2006) Topological QSAR modeling of cytotoxicity data of anti-HIV5-phenyl-1-phenylamino-imidazole derivatives using GFA, G/PLS, FA and PCRA techniques. Indian J Chem, 45, pp. 126-137.
-
(2006)
Indian J Chem
, vol.45
, pp. 126-137
-
-
Roy, K.1
Leonard, J.T.2
-
18
-
-
26944449698
-
QSAR analyses of 3-(4-benzylpiperidin-1-yl)-N phenylpropylamine derivatives as potent CCR5 antagonists
-
Roy, K. and Leonard, JT (2005) QSAR analyses of 3-(4-benzylpiperidin-1-yl)-N phenylpropylamine derivatives as potent CCR5 antagonists. J Chem Inf Model, 45, pp. 1352-1368.
-
(2005)
J Chem Inf Model
, vol.45
, pp. 1352-1368
-
-
Roy, K.1
Leonard, J.T.2
-
19
-
-
30344477669
-
QSAR by LFER model of HIV protease inhibitor mannitol derivatives using FA-MLR, PCRA, and PLS techniques
-
Leonard, JT and Roy, K. (2006) QSAR by LFER model of HIV protease inhibitor mannitol derivatives using FA-MLR, PCRA, and PLS techniques. Bioorg Med Chem, 14, pp. 1039-1046.
-
(2006)
Bioorg Med Chem
, vol.14
, pp. 1039-1046
-
-
Leonard, J.T.1
Roy, K.2
-
20
-
-
33746233230
-
Modeling of CCR5 receptor binding affinities of substituted 1-(3,3-diphenylpropyl)-piperidinyl amides and ureas
-
and Comparative, QSAR
-
Leonard, JT, Roy, K. and Comparative, QSAR (2006) modeling of CCR5 receptor binding affinities of substituted 1-(3,3-diphenylpropyl)-piperidinyl amides and ureas. Bioorg Med Chem Lett, 16, pp. 4467-4474.
-
(2006)
Bioorg Med Chem Lett
, vol.16
, pp. 4467-4474
-
-
Leonard, J.T.1
Roy, K.2
-
21
-
-
33744831188
-
Design molecular modeling, synthesis, and anti-HIV-1 activity of new indolyl aryl sulfones. Novel derivatives of the indole-2-carboxamide
-
Ragno, R., Coluccia, A., Regina, GL, Martino, GD, Piscitelli, F., Lavecchia, A., Novellino, E., Bergamini, A., Ciaprini, C., Sinistro, A., Maga, G., Crespan, E., Artico, M. and Silvestri, R. (2006) Design molecular modeling, synthesis, and anti-HIV-1 activity of new indolyl aryl sulfones. Novel derivatives of the indole-2-carboxamide. J Med Chem, 49, pp. 3172-3184.
-
(2006)
J Med Chem
, vol.49
, pp. 3172-3184
-
-
Ragno, R.1
Coluccia, A.2
Regina, G.L.3
Martino, G.D.4
Piscitelli, F.5
Lavecchia, A.6
Novellino, E.7
Bergamini, A.8
Ciaprini, C.9
Sinistro, A.10
Maga, G.11
Crespan, E.12
Artico, M.13
Silvestri, R.14
-
22
-
-
0003260248
-
Exploring QSAR
-
American Chemical Society, Washington, DC
-
Hansch, C., Leo, A. and Hoekman, D. (1995) Exploring QSAR. Hydrophobic, electronic and steric constants, American Chemical Society, Washington, DC
-
(1995)
Hydrophobic, Electronic and Steric Constants
-
-
Hansch, C.1
Leo, A.2
Hoekman, D.3
-
23
-
-
0043132440
-
Methods for reliability and uncertainty assessment and for applicability evaluations of classification and regression-based QSARs
-
Eriksson, L., Jaworska, J., Worth, AP, Cronin, MTD, McDowell, RM and Gramatica, P. (2003) Methods for reliability and uncertainty assessment and for applicability evaluations of classification and regression-based QSARs. Environ Health Perspect, 111, pp. 1361-1375.
-
(2003)
Environ Health Perspect
, vol.111
, pp. 1361-1375
-
-
Eriksson, L.1
Jaworska, J.2
Worth, A.P.3
Cronin, M.T.D.4
McDowell, R.M.5
Gramatica, P.6
-
24
-
-
13844321935
-
Determining the validity of a QSAR Model-A classification approach
-
Guha, R. and Jurs, PC (2005) Determining the validity of a QSAR Model-A classification approach. J Chem Inf Model, 45, pp. 65-73.
-
(2005)
J Chem Inf Model
, vol.45
, pp. 65-73
-
-
Guha, R.1
Jurs, P.C.2
-
25
-
-
33645028278
-
On selection of training and test sets for the development of predictive QSAR models
-
Leonard, JT and Roy, K. (2006) On selection of training and test sets for the development of predictive QSAR models. QSAR Comb Sci, 25:3, pp. 235-251.
-
(2006)
QSAR Comb Sci
, vol.25
, Issue.3
, pp. 235-251
-
-
Leonard, J.T.1
Roy, K.2
-
26
-
-
0003578015
-
-
London, Edward Arnold
-
Everitt, BS, Landau, S. and Leese, M. (2001) Cluster analysis, London, Edward Arnold
-
(2001)
Cluster Analysis
-
-
Everitt, B.S.1
Landau, S.2
Leese, M.3
-
31
-
-
0035960060
-
Quantitative structure-antitumor activity relationships of camptothecin analogues: Cluster analysis and genetic algorithm-based studies
-
Fan, Y., Shi, LM, Kohn, KW, Pommier, Y. and Weinstein, JN (2001) Quantitative structure-antitumor activity relationships of camptothecin analogues: Cluster analysis and genetic algorithm-based studies. J Med Chem, 44, p. 3254.
-
(2001)
J Med Chem
, vol.44
, pp. 3254
-
-
Fan, Y.1
Shi, L.M.2
Kohn, K.W.3
Pommier, Y.4
Weinstein, J.N.5
-
34
-
-
0028467707
-
Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships
-
Rogers, D. and Hopfinger, AJ (1994) Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships. J Chem Inf Comput Sci, 34, pp. 854-866.
-
(1994)
J Chem Inf Comput Sci
, vol.34
, pp. 854-866
-
-
Rogers, D.1
Hopfinger, A.J.2
-
35
-
-
2742529924
-
QSAR study of artemisinin (Qinghaosu) derivatives using neural network method
-
Tang, Y., Jiang, HL, Chen, KX and Ji, RY (1996) QSAR study of artemisinin (Qinghaosu) derivatives using neural network method. Indian J Chem, 35, pp. 325-332.
-
(1996)
Indian J Chem
, vol.35
, pp. 325-332
-
-
Tang, Y.1
Jiang, H.L.2
Chen, K.X.3
Ji, R.Y.4
-
39
-
-
13444265939
-
Judging the significance of multiple linear regression models
-
Livingstone, DJ and Salt, DW (2005) Judging the significance of multiple linear regression models. J Med Chem, 48, pp. 661-663.
-
(2005)
J Med Chem
, vol.48
, pp. 661-663
-
-
Livingstone, D.J.1
Salt, D.W.2
-
40
-
-
34250628103
-
Principles of QSAR models validation: Internal and external
-
Gramatica, P. (2007) Principles of QSAR models validation: Internal and external. QSAR Comb Sci, 26, pp. 694-701.
-
(2007)
QSAR Comb Sci
, vol.26
, pp. 694-701
-
-
Gramatica, P.1
-
42
-
-
37349051307
-
On some aspects of variable selection for partial least squares regression models
-
Roy, P. and Roy, K. (2007) On some aspects of variable selection for partial least squares regression models. QSAR Comb Sci, 26
-
(2007)
QSAR Comb Sci
, vol.26
-
-
Roy, P.1
Roy, K.2
|