-
1
-
-
67650747333
-
A review on molecular topology: Applying graph theory to drug discovery and design
-
Amigo JM, Galvez J, Villar VM (2009) A review on molecular topology: applying graph theory to drug discovery and design. Naturwissenschaften 96:749-761
-
(2009)
Naturwissenschaften
, vol.96
, pp. 749-761
-
-
Amigo, J.M.1
Galvez, J.2
Villar, V.M.3
-
2
-
-
9444296174
-
Highly discriminating distance based topological indices
-
Balaban AT (1982) Highly discriminating distance based topological indices. Chem Phys Lett 89:399-404
-
(1982)
Chem Phys Lett
, vol.89
, pp. 399-404
-
-
Balaban, A.T.1
-
3
-
-
0032429272
-
Visible spectrophotometric and first derivative UV spectrophotometric determination of rifampicin and isoniazid in pharmaceutical preparations
-
Benetton SA, Kedor-Hackmann ERM, Santoro MIRM, Borges VM (1998) Visible spectrophotometric and first derivative UV spectrophotometric determination of rifampicin and isoniazid in pharmaceutical preparations. Talanta 47:639-643
-
(1998)
Talanta
, vol.47
, pp. 639-643
-
-
Benetton, S.A.1
Kedor-Hackmann, E.R.M.2
Santoro, M.I.R.M.3
Borges, V.M.4
-
4
-
-
1842640132
-
Development of neural network QSPR models for Hansch substituent constants. 1. Method and validations
-
Chiu TL, So SS (2004) Development of neural network QSPR models for Hansch substituent constants. 1. Method and validations. J Chem Inf Comput Sci 44(1):147-153
-
(2004)
J Chem Inf Comput Sci
, vol.44
, Issue.1
, pp. 147-153
-
-
Chiu, T.L.1
So, S.S.2
-
5
-
-
34547364589
-
Computational chemistry development of a unified free energy Markov model for the distribution of 1300 chemicals to 38 different environmental or biological systems
-
Cruz-Monteagudo M, Gonzalez-Diaz H, Aguero-Chapin G, Santana L, Borges F, Dominguez ER, Podda G, Uriarte E (2007) Computational chemistry development of a unified free energy Markov model for the distribution of 1300 chemicals to 38 different environmental or biological systems. J Comput Chem 28(11):1909-1923
-
(2007)
J Comput Chem
, vol.28
, Issue.11
, pp. 1909-1923
-
-
Cruz-Monteagudo, M.1
Gonzalez-Diaz, H.2
Aguero-Chapin, G.3
Santana, L.4
Borges, F.5
Dominguez, E.R.6
Podda, G.7
Uriarte, E.8
-
6
-
-
77957328532
-
Synthesis of some novel 2, 5-disubstituted 1, 3, 4-oxadiazole and its analgesic, anti-inflammatory, anti-bacterial and anti-tubercular activity
-
Dewangan D, Pandey A, Sivakumar T, Rajavel R, Dubey RD (2010) Synthesis of some novel 2, 5-disubstituted 1, 3, 4-oxadiazole and its analgesic, anti-inflammatory, anti-bacterial and anti-tubercular activity. Int J Chem Tech Res 2(3):1397-1412
-
(2010)
Int J Chem Tech Res
, vol.2
, Issue.3
, pp. 1397-1412
-
-
Dewangan, D.1
Pandey, A.2
Sivakumar, T.3
Rajavel, R.4
Dubey, R.D.5
-
9
-
-
39049100511
-
Unified QSAR and network-based computational chemistry approach to antimicrobials, part 1: Multispecies activity models for antifungals
-
Gonzalez-Diaz H, Prado-Prado FJ (2008) Unified QSAR and network-based computational chemistry approach to antimicrobials, part 1: Multispecies activity models for antifungals. J Comput Chem 29(4):656-667
-
(2008)
J Comput Chem
, vol.29
, Issue.4
, pp. 656-667
-
-
Gonzalez-Diaz, H.1
Prado-Prado, F.J.2
-
10
-
-
34447254270
-
Medicinal chemistry and bioinformatics-current trends in drugs discovery with networks topological indices
-
Gonzalez-Diaz H, Vilar S, Santana L, Uriarte E (2007) Medicinal chemistry and bioinformatics-current trends in drugs discovery with networks topological indices. Curr Top Med Chem 7(10):1015-1029
-
(2007)
Curr Top Med Chem
, vol.7
, Issue.10
, pp. 1015-1029
-
-
Gonzalez-Diaz, H.1
Vilar, S.2
Santana, L.3
Uriarte, E.4
-
11
-
-
40549136471
-
Networks and connectivity indices
-
Gonzalez-Diaz H, Gonzalez-Diaz Y, Santana L, Ubeira FM, Uriarte E (2008) Networks and connectivity indices. Proteomics 8(4):750-778
-
(2008)
Proteomics
, vol.8
, Issue.4
, pp. 750-778
-
-
Gonzalez-Diaz, H.1
Gonzalez-Diaz, Y.2
Santana, L.3
Ubeira, F.M.4
Uriarte, E.5
-
12
-
-
0040914011
-
P-r-p Analysis. A method for the correlation of biological activity and chemical structure
-
Hansch C, Fujita T (1964) p-r-p Analysis. A method for the correlation of biological activity and chemical structure. J Am Chem Soc 86:1616-1626
-
(1964)
J Am Chem Soc
, vol.86
, pp. 1616-1626
-
-
Hansch, C.1
Fujita, T.2
-
13
-
-
0015816824
-
Aromatic substituent constants for structure-activity correlations
-
Hansch C, Leo A, Unger SH, Kim KH, Nikaitani D, Lien EJ (1973) Aromatic substituent constants for structure-activity correlations. J Med Chem 16:1207-1216
-
(1973)
J Med Chem
, vol.16
, pp. 1207-1216
-
-
Hansch, C.1
Leo, A.2
Unger, S.H.3
Kim, K.H.4
Nikaitani, D.5
Lien, E.J.6
-
14
-
-
4043174775
-
Use of computer-assisted methods for the modeling of the retention time of a variety of volatile organic compounds: A PCA-MLR-ANN approach
-
Jalali-Heravi M, Kyani A (2004) Use of computer-assisted methods for the modeling of the retention time of a variety of volatile organic compounds: A PCA-MLR-ANN approach. J Chem Inf Comput Sci 44:1328-1335
-
(2004)
J Chem Inf Comput Sci
, vol.44
, pp. 1328-1335
-
-
Jalali-Heravi, M.1
Kyani, A.2
-
15
-
-
80054717755
-
Hansch analysis for the prediction of antimycobacterial activity of ofloxacin derivatives
-
doi:10.1007/s00044-010-9400-8
-
Judge V, Narang R, Sharma D, Narasimhan B, Kumar P (2010) Hansch analysis for the prediction of antimycobacterial activity of ofloxacin derivatives. Med Chem Res. doi:10.1007/s00044-010-9400-8
-
(2010)
Med Chem Res
-
-
Judge, V.1
Narang, R.2
Sharma, D.3
Narasimhan, B.4
Kumar, P.5
-
16
-
-
84861871640
-
QSPR and QSAR models derived with CODESSA multipurpose statistical analysis software
-
Compilation copyright, 1999
-
Karelson M, Maran U, Wang Y, Katritzky AR (1999) QSPR and QSAR models derived with CODESSA multipurpose statistical analysis software. AAAI technical report SS-99-01. Compilation copyright, 1999 (www.aaai.org)
-
(1999)
AAAI Technical Report SS-99-01
-
-
Karelson, M.1
Maran, U.2
Wang, Y.3
Katritzky, A.R.4
-
19
-
-
13444263587
-
Topological models for the prediction of anti-HIV activity of dihydro (alkylthio) (napthylmethyl) oxopyrimidines
-
Lather V, Madan AK (2005) Topological models for the prediction of anti-HIV activity of dihydro (alkylthio) (napthylmethyl) oxopyrimidines. Bioorg Med Chem 13:1599-1604
-
(2005)
Bioorg Med Chem
, vol.13
, pp. 1599-1604
-
-
Lather, V.1
Madan, A.K.2
-
20
-
-
10644256355
-
QSAR study on the antibacterial activity of some sulfa drugs: Building blockers of Mannich bases
-
Mandloi D, Joshi S, Khadikar PV, Khosla N (2005) QSAR study on the antibacterial activity of some sulfa drugs: building blockers of Mannich bases. Bioorg Med Chem Lett 15:405-411
-
(2005)
Bioorg Med Chem Lett
, vol.15
, pp. 405-411
-
-
Mandloi, D.1
Joshi, S.2
Khadikar, P.V.3
Khosla, N.4
-
21
-
-
33746806832
-
Correlation of antibacterial activity of some N-[5-(2-furanyl-2-methyl-4- oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-carboxamide and 3-substituted-5-(2-furanyl)- 2-methyl-3H-thieno[2,3-d] pyrimidin-4-ones with topological indices using Hansch analysis
-
Narasimhan B, Kumari M, Jain N, Dhake AS, Sundaravelan C (2006a) Correlation of antibacterial activity of some N-[5-(2-furanyl)-2-methyl-4-oxo- 4H-thieno[2,3-d]pyrimidin-3-yl]-carboxamide and 3-substituted-5-(2-furanyl)-2- methyl-3H-thieno[2,3-d] pyrimidin-4-ones with topological indices using Hansch analysis. Biorg Med Chem Lett 16:4951-4958
-
(2006)
Biorg Med Chem Lett
, vol.16
, pp. 4951-4958
-
-
Narasimhan, B.1
Kumari, M.2
Jain, N.3
Dhake, A.S.4
Sundaravelan, C.5
-
22
-
-
33646046448
-
Design, synthesis, antibacterial, and QSAR studies of myristic acid derivatives
-
Narasimhan B, Mourya VK, Dhake AS (2006b) Design, synthesis, antibacterial, and QSAR studies of myristic acid derivatives. Bioorg Med Chem Lett 16:3023-3029
-
(2006)
Bioorg Med Chem Lett
, vol.16
, pp. 3023-3029
-
-
Narasimhan, B.1
Mourya, V.K.2
Dhake, A.S.3
-
23
-
-
34548847476
-
Quantitative structure activity relationship studies for prediction of antimicrobial activity of synthesized 2, 4-hexadienoic acid derivatives
-
Narasimhan B, Judge V, Narang R, Ohlan S, Ohlan R (2007) Quantitative structure activity relationship studies for prediction of antimicrobial activity of synthesized 2, 4-hexadienoic acid derivatives. Bioorg Med Chem Lett 17:5836-5845
-
(2007)
Bioorg Med Chem Lett
, vol.17
, pp. 5836-5845
-
-
Narasimhan, B.1
Judge, V.2
Narang, R.3
Ohlan, S.4
Ohlan, R.5
-
24
-
-
34250698570
-
Synthesis and antimycobacterial activity of 4-(5-substituted-1,3,4- oxadiazol-2-yl)pyridines
-
Navarrete-Vazquez G, Molina-Salinas GM, Duarte-Fajardo ZV, Vargas-Villarreal J, Estrada-Soto S, Gonzalez-Salazar F, Hernandez- Nunez E, Said-Fernandez S (2007) Synthesis and antimycobacterial activity of 4-(5-substituted-1,3,4-oxadiazol-2-yl)pyridines. Bioorg Med Chem 15:5502-5508
-
(2007)
Bioorg Med Chem
, vol.15
, pp. 5502-5508
-
-
Navarrete-Vazquez, G.1
Molina-Salinas, G.M.2
Duarte-Fajardo, Z.V.3
Vargas-Villarreal, J.4
Estrada-Soto, S.5
Gonzalez-Salazar, F.6
Hernandez- Nunez, E.7
Said-Fernandez, S.8
-
25
-
-
0037205463
-
The crystal structure of Mycobacterium tuberculosis alkylhydroperoxidase AhpD, a potential target for antitubercular drug design
-
Nunn CM, Djordjevic S, Hillas PJ, Nishida CR, Ortiz de Montellano PR (2002) The crystal structure of Mycobacterium tuberculosis alkylhydroperoxidase AhpD, a potential target for antitubercular drug design. J Biol Chem 277(22):20034-20040
-
(2002)
J Biol Chem
, vol.277
, Issue.22
, pp. 20034-20040
-
-
Nunn, C.M.1
Djordjevic, S.2
Hillas, P.J.3
Nishida, C.R.4
Ortiz De Montellano, P.R.5
-
27
-
-
44449088493
-
First multi-tasking QSAR model for input-coded prediction, structural back-projection, and complex networks clustering of antiprotozoal compounds
-
Prado-Prado FJ, Gonzalez-Diaz H, Vega OMDL, Ubeira FM, Chou KC (2008) First multi-tasking QSAR model for input-coded prediction, structural back-projection, and complex networks clustering of antiprotozoal compounds. Bioorg Med Chem 16(11):5871-5880
-
(2008)
Bioorg Med Chem
, vol.16
, Issue.11
, pp. 5871-5880
-
-
Prado-Prado, F.J.1
Gonzalez-Diaz, H.2
Vega, O.M.D.L.3
Ubeira, F.M.4
Chou, K.C.5
-
28
-
-
8644280181
-
On the characterization of molecular branching
-
Randic M (1975) On the characterization of molecular branching. J Am Chem Soc 97:6609-6615
-
(1975)
J Am Chem Soc
, vol.97
, pp. 6609-6615
-
-
Randic, M.1
-
29
-
-
0000307925
-
Comparative regression analysis-regressions based on single descriptor
-
Randic M (1993) Comparative regression analysis-regressions based on single descriptor. Croat Chem Acta 66:289-312
-
(1993)
Croat Chem Acta
, vol.66
, pp. 289-312
-
-
Randic, M.1
-
30
-
-
33846957160
-
Synthesis and antimycobacterial activity of novel heterocycles
-
Shahar Yar M, Siddiqui AA, Ali MA (2007) Synthesis and antimycobacterial activity of novel heterocycles. J Serb Chem Soc 72(1):5-11
-
(2007)
J Serb Chem Soc
, vol.72
, Issue.1
, pp. 5-11
-
-
Shahar Yar, M.1
Siddiqui, A.A.2
Ali, M.A.3
-
31
-
-
67349133193
-
Juglone derivatives as antitubercular agents: A rationale for the activity profile
-
Sharma S, Sharma BK, Prabhakar YS (2009) Juglone derivatives as antitubercular agents: a rationale for the activity profile. Eur J Med Chem 44(7):2847-2853
-
(2009)
Eur J Med Chem
, vol.44
, Issue.7
, pp. 2847-2853
-
-
Sharma, S.1
Sharma, B.K.2
Prabhakar, Y.S.3
-
32
-
-
84861850373
-
Synthesis, antimicrobial and antimycobacterial activity of nicotinic acid hydrazide derivatives
-
Sidhaye RV, Dhanawade AE, Manasa K, Aishwarya G (2011) Synthesis, antimicrobial and antimycobacterial activity of nicotinic acid hydrazide derivatives. Curr Pharma Res CPR 1(2):135-139
-
(2011)
Curr Pharma Res CPR
, vol.1
, Issue.2
, pp. 135-139
-
-
Sidhaye, R.V.1
Dhanawade, A.E.2
Manasa, K.3
Aishwarya, G.4
-
33
-
-
77950037279
-
Substituted hydrazinecarbothioamide as potent antitubercular agents: Synthesis and quantitative structure-activity relationship (QSAR)
-
Singh S, Mandal PK, Misra AK, Singh N, Singh S, Sinha S, Chaturvedi V, Saxena AK (2010) Substituted hydrazinecarbothioamide as potent antitubercular agents: synthesis and quantitative structure-activity relationship (QSAR). Bioorg Med Chem Lett 20(8):2597-2600
-
(2010)
Bioorg Med Chem Lett
, vol.20
, Issue.8
, pp. 2597-2600
-
-
Singh, S.1
Mandal, P.K.2
Misra, A.K.3
Singh, N.4
Singh, S.5
Sinha, S.6
Chaturvedi, V.7
Saxena, A.K.8
-
36
-
-
33748129487
-
-
Oxford Molecular Limited
-
TSAR 3D version 3.3 (2000) Oxford Molecular Limited
-
(2000)
TSAR 3D Version 3.3
-
-
-
37
-
-
8544254107
-
Structural determination of paraffin boiling points
-
Wiener H (1947) Structural determination of paraffin boiling points. J Am Chem Soc 69:17-20
-
(1947)
J Am Chem Soc
, vol.69
, pp. 17-20
-
-
Wiener, H.1
-
38
-
-
0036589111
-
Effective descriptions of molecular structures and the quantitative structure-activity relationship studies
-
Xu L, Yang JA, Wu YP (2002) Effective descriptions of molecular structures and the quantitative structure-activity relationship studies. J Chem Inf Comput Sci 42(3):602-606
-
(2002)
J Chem Inf Comput Sci
, vol.42
, Issue.3
, pp. 602-606
-
-
Xu, L.1
Yang, J.A.2
Wu, Y.P.3
|