-
1
-
-
84927746174
-
Structure based virtual screening to discover putative drug candidates: necessary considerations and successful case studies
-
Danishuddin, M., Khan, A.U., Structure based virtual screening to discover putative drug candidates: necessary considerations and successful case studies. Methods 71 (2015), 135–145.
-
(2015)
Methods
, vol.71
, pp. 135-145
-
-
Danishuddin, M.1
Khan, A.U.2
-
2
-
-
84980585760
-
Virtual screening strategies: a state of art to combat with multiple drug resistance strains
-
Danishuddin, M., Khan, A.U., Virtual screening strategies: a state of art to combat with multiple drug resistance strains. MOJ. Proteomics Bioinform., 2, 2015, 00042.
-
(2015)
MOJ. Proteomics Bioinform.
, vol.2
, pp. 00042
-
-
Danishuddin, M.1
Khan, A.U.2
-
3
-
-
84885587431
-
Descriptor selection methods in quantitative structure-activity relationship studies: a review study
-
Shahlaei, M., Descriptor selection methods in quantitative structure-activity relationship studies: a review study. Chem. Rev. 113 (2013), 8093–8103.
-
(2013)
Chem. Rev.
, vol.113
, pp. 8093-8103
-
-
Shahlaei, M.1
-
4
-
-
84873093805
-
In silico virtual screening approaches for anti-viral drug discovery
-
Murgueitio, M.S., et al. In silico virtual screening approaches for anti-viral drug discovery. Drug Discov. Today. 9 (2012), 219–225.
-
(2012)
Drug Discov. Today.
, vol.9
, pp. 219-225
-
-
Murgueitio, M.S.1
-
5
-
-
84899881824
-
QSAR modeling: where have you been? Where are you going to?
-
Cherkasov, A., et al. QSAR modeling: where have you been? Where are you going to?. J Med. Chem. 57 (2014), 4977–5010.
-
(2014)
J Med. Chem.
, vol.57
, pp. 4977-5010
-
-
Cherkasov, A.1
-
6
-
-
84975748264
-
Activity prediction and identification of mis-annotated chemical compounds using extreme descriptors
-
Borysov, P., et al. Activity prediction and identification of mis-annotated chemical compounds using extreme descriptors. J. Chemometrics. 30 (2016), 99–108.
-
(2016)
J. Chemometrics.
, vol.30
, pp. 99-108
-
-
Borysov, P.1
-
7
-
-
84954397413
-
Comparative analysis of QSAR-based vs. chemical similarity based predictors of GPCR binding affinity
-
Luo, M., et al. Comparative analysis of QSAR-based vs. chemical similarity based predictors of GPCR binding affinity. Mol. Inf. 35 (2015), 36–41.
-
(2015)
Mol. Inf.
, vol.35
, pp. 36-41
-
-
Luo, M.1
-
8
-
-
84925400066
-
Machine-learning approaches in drug discovery: methods and applications
-
Lavecchia, A., Machine-learning approaches in drug discovery: methods and applications. Drug Discov. Today. 3 (2015), 318–331.
-
(2015)
Drug Discov. Today.
, vol.3
, pp. 318-331
-
-
Lavecchia, A.1
-
9
-
-
80053173508
-
Top scoring pairs for feature selection in machine learning and applications to cancer outcome prediction
-
Shi, P., et al. Top scoring pairs for feature selection in machine learning and applications to cancer outcome prediction. BMC Bioinform., 12, 2011, 375.
-
(2011)
BMC Bioinform.
, vol.12
, pp. 375
-
-
Shi, P.1
-
10
-
-
85047686957
-
Feature selection methods in QSAR studies
-
Goodarzi, M., et al. Feature selection methods in QSAR studies. J. AOAC Int. 95 (2012), 636–651.
-
(2012)
J. AOAC Int.
, vol.95
, pp. 636-651
-
-
Goodarzi, M.1
-
11
-
-
0003780715
-
Graph Theory
-
Addison-Wesley
-
Harary, F., Graph Theory. 1971, Addison-Wesley.
-
(1971)
-
-
Harary, F.1
-
12
-
-
8544258061
-
Topological descriptors in drug design and modeling studies
-
Roy, K., Topological descriptors in drug design and modeling studies. Mol. Diver. 8 (2004), 321–323.
-
(2004)
Mol. Diver.
, vol.8
, pp. 321-323
-
-
Roy, K.1
-
13
-
-
8544254107
-
Structural determination of paraffin boiling points
-
Wiener, H., Structural determination of paraffin boiling points. J. Am. Chem. Soc. 69 (1947), 17–20.
-
(1947)
J. Am. Chem. Soc.
, vol.69
, pp. 17-20
-
-
Wiener, H.1
-
14
-
-
8644280181
-
On characterization of molecular branching
-
Randic, M., On characterization of molecular branching. J. Am. Chem. Soc. 97 (1975), 6609–6614.
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 6609-6614
-
-
Randic, M.1
-
15
-
-
0001365270
-
Indexes of molecular shape from chemical graphs
-
Kier, L.B., Indexes of molecular shape from chemical graphs. Acta Pharm. Jugosl. 36 (1986), 171–188.
-
(1986)
Acta Pharm. Jugosl.
, vol.36
, pp. 171-188
-
-
Kier, L.B.1
-
16
-
-
9444296174
-
Highly discriminating distance-based topological index
-
Balaban, A.T., Highly discriminating distance-based topological index. Chem. Phys. Lett. 89 (1982), 399–404.
-
(1982)
Chem. Phys. Lett.
, vol.89
, pp. 399-404
-
-
Balaban, A.T.1
-
18
-
-
0003816887
-
Molecular Connectivity in Structure Activity Analysis
-
Wiley
-
Kier, L.B., Hall, L.H., Molecular Connectivity in Structure Activity Analysis. 1986, Wiley.
-
(1986)
-
-
Kier, L.B.1
Hall, L.H.2
-
19
-
-
0000680194
-
Generalized molecular descriptors
-
Randic, M., Generalized molecular descriptors. J. Math. Chem. 7 (1991), 155–168.
-
(1991)
J. Math. Chem.
, vol.7
, pp. 155-168
-
-
Randic, M.1
-
20
-
-
34247251874
-
TMACC: interpretable correlation descriptors for quantitative structure-activity relationships
-
Melville, J.L., Hirst, J.D., TMACC: interpretable correlation descriptors for quantitative structure-activity relationships. J. Chem. Inf. Model. 47 (2007), 626–634.
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 626-634
-
-
Melville, J.L.1
Hirst, J.D.2
-
21
-
-
76749120557
-
Interpretable correlation descriptors for quantitative structure-activity relationships
-
Spowage, B.W., Interpretable correlation descriptors for quantitative structure-activity relationships. J. Cheminf., 1, 2009, 22.
-
(2009)
J. Cheminf.
, vol.1
, pp. 22
-
-
Spowage, B.W.1
-
22
-
-
0004315104
-
Handbook of Molecular Descriptors
-
Wlley-VCH
-
Todeschini, R., Consonni, V., Handbook of Molecular Descriptors. 2000, Wlley-VCH.
-
(2000)
-
-
Todeschini, R.1
Consonni, V.2
-
23
-
-
84988109729
-
Atomic physicochemical parameters for three-dimensional structure-directed quantitative structure-activity relationships I. Partition coefficients as a measure of hydrophobicity
-
Ghose, A.K., Crippen, G.M., Atomic physicochemical parameters for three-dimensional structure-directed quantitative structure-activity relationships I. Partition coefficients as a measure of hydrophobicity. J. Comput. Chem. 4 (1986), 565–577.
-
(1986)
J. Comput. Chem.
, vol.4
, pp. 565-577
-
-
Ghose, A.K.1
Crippen, G.M.2
-
24
-
-
84897498691
-
Lipophilicity indices for drug development
-
Arnott, J.A., et al. Lipophilicity indices for drug development. J. Appl. Biopharm. Pharmacokinet., 1, 2013, 31.
-
(2013)
J. Appl. Biopharm. Pharmacokinet.
, vol.1
, pp. 31
-
-
Arnott, J.A.1
-
25
-
-
0001938735
-
The parameterization of lipophilicity and other structural properties in drug design
-
Waterbeemd, H., Testa, B., The parameterization of lipophilicity and other structural properties in drug design. Adv. Drug. Res. 16 (1987), 85–225.
-
(1987)
Adv. Drug. Res.
, vol.16
, pp. 85-225
-
-
Waterbeemd, H.1
Testa, B.2
-
26
-
-
77749315417
-
Lipophilicity in drug discovery
-
Waring, M.J., Lipophilicity in drug discovery. Expert Opin. Drug Discov. 5 (2010), 235–248.
-
(2010)
Expert Opin. Drug Discov.
, vol.5
, pp. 235-248
-
-
Waring, M.J.1
-
27
-
-
0016721416
-
Calculation of hydrophobic constant (log P) from pi. and f constants
-
Leo, A., et al. Calculation of hydrophobic constant (log P) from pi. and f constants. J. Med. Chem. 18 (1975), 865–868.
-
(1975)
J. Med. Chem.
, vol.18
, pp. 865-868
-
-
Leo, A.1
-
28
-
-
0037212497
-
Hydrogen bonding descriptors in the prediction of human in vivo intestinal permeability
-
Winiwarter, S., et al. Hydrogen bonding descriptors in the prediction of human in vivo intestinal permeability. J. Mol. Graph. Model. 21 (2003), 273–287.
-
(2003)
J. Mol. Graph. Model.
, vol.21
, pp. 273-287
-
-
Winiwarter, S.1
-
29
-
-
79960153981
-
Intramolecular hydrogen bonding to improve membrane permeability and absorption in beyond rule of five chemical space
-
Alex, A., et al. Intramolecular hydrogen bonding to improve membrane permeability and absorption in beyond rule of five chemical space. Med. Chem. Commun. 2 (2011), 669–674.
-
(2011)
Med. Chem. Commun.
, vol.2
, pp. 669-674
-
-
Alex, A.1
-
30
-
-
84964799737
-
Cell permeability beyond the rule-of-5
-
Matsson, P., Cell permeability beyond the rule-of-5. Adv. Drug Deliv. 101 (2015), 42–61.
-
(2015)
Adv. Drug Deliv.
, vol.101
, pp. 42-61
-
-
Matsson, P.1
-
31
-
-
84961123582
-
Computational prediction of formulation strategies for beyond-rule-of-5 compounds
-
Bergströma, A.S., et al. Computational prediction of formulation strategies for beyond-rule-of-5 compounds. Adv. Drug Deliv. Rev. 101 (2016), 6–21.
-
(2016)
Adv. Drug Deliv. Rev.
, vol.101
, pp. 6-21
-
-
Bergströma, A.S.1
-
32
-
-
47349119393
-
Prediction of drug solubility from molecular structure using a drug-like training set
-
Huuskonen, J., et al. Prediction of drug solubility from molecular structure using a drug-like training set. SAR QSAR Environ. Res. 19 (2008), 191–212.
-
(2008)
SAR QSAR Environ. Res.
, vol.19
, pp. 191-212
-
-
Huuskonen, J.1
-
33
-
-
1542741028
-
ADME evaluation in drug discovery. 4. Prediction of aqueous solubility based on atom contribution approach
-
Hou, T.J., ADME evaluation in drug discovery. 4. Prediction of aqueous solubility based on atom contribution approach. J. Chem. Inf. Comput. Sci. 44 (2004), 266–275.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 266-275
-
-
Hou, T.J.1
-
34
-
-
84923247255
-
A review of methods for the calculation of solution free energies and the modelling of systems in solution
-
Skyner, R.E., et al. A review of methods for the calculation of solution free energies and the modelling of systems in solution. Phys. Chem. Chem. Phys. 17 (2015), 6174–6191.
-
(2015)
Phys. Chem. Chem. Phys.
, vol.17
, pp. 6174-6191
-
-
Skyner, R.E.1
-
35
-
-
33846856225
-
Random forest models to predict aqueous solubility
-
Palmer, D.S., et al. Random forest models to predict aqueous solubility. J. Chem. Inf. Model. 47 (2007), 150–158.
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 150-158
-
-
Palmer, D.S.1
-
36
-
-
33747183101
-
Recent progress in the computational prediction of aqueous solubility and absorption
-
Johnson, S.R., Zheng, W., Recent progress in the computational prediction of aqueous solubility and absorption. AAPS J. 8 (2006), 27–40.
-
(2006)
AAPS J.
, vol.8
, pp. 27-40
-
-
Johnson, S.R.1
Zheng, W.2
-
37
-
-
84939455735
-
Visual analytics in cheminformatics: user-supervised descriptor selection for QSAR methods
-
Martínez, M.J., et al. Visual analytics in cheminformatics: user-supervised descriptor selection for QSAR methods. J. Cheminform., 7, 2015, 39.
-
(2015)
J. Cheminform.
, vol.7
, pp. 39
-
-
Martínez, M.J.1
-
38
-
-
5644251993
-
Mapping chemical space using molecular descriptors and chemical genetics: deacetylase inhibitors
-
Hggarty, S.J., et al. Mapping chemical space using molecular descriptors and chemical genetics: deacetylase inhibitors. Comb. Chem. High Throughput Screen. 7 (2004), 669–676.
-
(2004)
Comb. Chem. High Throughput Screen.
, vol.7
, pp. 669-676
-
-
Hggarty, S.J.1
-
39
-
-
35748932917
-
A review of feature selection techniques in bioinformatics
-
Saeys, Y., et al. A review of feature selection techniques in bioinformatics. Bioinformatics 23 (2007), 2507–2517.
-
(2007)
Bioinformatics
, vol.23
, pp. 2507-2517
-
-
Saeys, Y.1
-
40
-
-
5444266247
-
Evaluation of mutual information and genetic programming for feature selection in QSAR
-
Venkatraman, V., et al. Evaluation of mutual information and genetic programming for feature selection in QSAR. J. Chem. Inf. Comput. Sci. 44 (2004), 1686–1692.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 1686-1692
-
-
Venkatraman, V.1
-
41
-
-
79955515705
-
Application of information: theoretic concepts in chemoinformatics
-
Vogt, M., et al. Application of information: theoretic concepts in chemoinformatics. Information 1 (2010), 60–73.
-
(2010)
Information
, vol.1
, pp. 60-73
-
-
Vogt, M.1
-
42
-
-
74049138056
-
Combining multiple classifiers for wrapper feature selection
-
Chrysostomou, K.A., et al. Combining multiple classifiers for wrapper feature selection. Int. J. Data Manage. Mining Model. 1 (2009), 91–102.
-
(2009)
Int. J. Data Manage. Mining Model.
, vol.1
, pp. 91-102
-
-
Chrysostomou, K.A.1
-
43
-
-
0035914576
-
Comparison of different methods for variable selection
-
Xu, L., Zhang, W.J., Comparison of different methods for variable selection. Anal. Chim. Acta 446 (2001), 477–483.
-
(2001)
Anal. Chim. Acta
, vol.446
, pp. 477-483
-
-
Xu, L.1
Zhang, W.J.2
-
44
-
-
64749086339
-
A wrapper method for feature selection using support vector machines
-
Maldonado, S., Weber, R., A wrapper method for feature selection using support vector machines. Inf. Sci. 179 (2009), 2208–2217.
-
(2009)
Inf. Sci.
, vol.179
, pp. 2208-2217
-
-
Maldonado, S.1
Weber, R.2
-
45
-
-
84923828257
-
DWFS: a wrapper feature selection tool based on a parallel genetic algorithm
-
Soufan, O., et al. DWFS: a wrapper feature selection tool based on a parallel genetic algorithm. PLoS ONE, 10, 2015, e0117988.
-
(2015)
PLoS ONE
, vol.10
, pp. e0117988
-
-
Soufan, O.1
-
46
-
-
33748076461
-
A GA-based feature selection and parameters optimization for support vector machines
-
Huang, C.L., Wang, C.J., A GA-based feature selection and parameters optimization for support vector machines. Expert Syst. Appl. 31 (2006), 231–240.
-
(2006)
Expert Syst. Appl.
, vol.31
, pp. 231-240
-
-
Huang, C.L.1
Wang, C.J.2
-
47
-
-
84893420234
-
Ligand and structure-based classification models for prediction of P-glycoprotein inhibitors
-
Klepsch, F., et al. Ligand and structure-based classification models for prediction of P-glycoprotein inhibitors. J. Chem. Inform. Model. 54 (2014), 218–229.
-
(2014)
J. Chem. Inform. Model.
, vol.54
, pp. 218-229
-
-
Klepsch, F.1
-
48
-
-
0036161259
-
Gene selection for cancer classification using support vector machines
-
Guyon, I., et al. Gene selection for cancer classification using support vector machines. Mach. Learn. 46 (2002), 389–422.
-
(2002)
Mach. Learn.
, vol.46
, pp. 389-422
-
-
Guyon, I.1
-
49
-
-
33745882975
-
Improved feature selection algorithm based on SVM and correlation
-
Xie, Z., et al. Improved feature selection algorithm based on SVM and correlation. Adv. Neural Netw. 3971 (2006), 1373–1380.
-
(2006)
Adv. Neural Netw.
, vol.3971
, pp. 1373-1380
-
-
Xie, Z.1
-
50
-
-
26944502743
-
Effect of selection of molecular descriptors on the prediction of blood-brain barrier penetrating and nonpenetrating agents by statistical learning methods
-
Li, H., et al. Effect of selection of molecular descriptors on the prediction of blood-brain barrier penetrating and nonpenetrating agents by statistical learning methods. J. Chem. Inf. Model. 45 (2005), 1376–1384.
-
(2005)
J. Chem. Inf. Model.
, vol.45
, pp. 1376-1384
-
-
Li, H.1
-
51
-
-
77949543342
-
Feature selection combining linear support vector machines and concave optimization
-
Rinaldi, F., Sciandrone, M., Feature selection combining linear support vector machines and concave optimization. Optim. Methods Softw. 25 (2010), 117–128.
-
(2010)
Optim. Methods Softw.
, vol.25
, pp. 117-128
-
-
Rinaldi, F.1
Sciandrone, M.2
-
52
-
-
84868640681
-
Improving accuracy for cancer classification with a new algorithm for genes selection
-
Zhang, H., et al. Improving accuracy for cancer classification with a new algorithm for genes selection. BMC Bioinform., 13, 2012, 298.
-
(2012)
BMC Bioinform.
, vol.13
, pp. 298
-
-
Zhang, H.1
-
53
-
-
77951979146
-
Hybrid-genetic algorithm based descriptor optimization and QSAR models for predicting the biological activity of Tipranavir analogs for HIV protease inhibition
-
Reddy, A.S., et al. Hybrid-genetic algorithm based descriptor optimization and QSAR models for predicting the biological activity of Tipranavir analogs for HIV protease inhibition. J. Mol. Graph. Model. 28 (2010), 852–862.
-
(2010)
J. Mol. Graph. Model.
, vol.28
, pp. 852-862
-
-
Reddy, A.S.1
-
54
-
-
84929622273
-
A hybrid feature selection method based on rough conditional mutual information and Naive Bayesian classifier
-
Zeng, Z., et al. A hybrid feature selection method based on rough conditional mutual information and Naive Bayesian classifier. ISRN Appl. Math., 2014, 1–11.
-
(2014)
ISRN Appl. Math.
, pp. 1-11
-
-
Zeng, Z.1
-
55
-
-
76049122386
-
Prediction of HIV-1 protease inhibitors using machine learning approaches
-
Rao, H.B., et al. Prediction of HIV-1 protease inhibitors using machine learning approaches. QSAR Comb. Sci. 28 (2009), 1346–1357.
-
(2009)
QSAR Comb. Sci.
, vol.28
, pp. 1346-1357
-
-
Rao, H.B.1
-
56
-
-
84938629390
-
Prediction of core cancer genes using a hybrid of feature selection and machine learning methods
-
Liu, Y.X., Prediction of core cancer genes using a hybrid of feature selection and machine learning methods. Genet. Mol. Res. 14 (2015), 8871–8882.
-
(2015)
Genet. Mol. Res.
, vol.14
, pp. 8871-8882
-
-
Liu, Y.X.1
-
57
-
-
33751246188
-
Similarity-based virtual screening using 2D fingerprints
-
Willett, P., Similarity-based virtual screening using 2D fingerprints. Drug Discov. Today. 11 (2006), 1046–1053.
-
(2006)
Drug Discov. Today.
, vol.11
, pp. 1046-1053
-
-
Willett, P.1
-
58
-
-
0029783934
-
Neighborhood behavior: a useful concept for validation of molecular diversity descriptors
-
Patterson, D.E., et al. Neighborhood behavior: a useful concept for validation of molecular diversity descriptors. J. Med. Chem. 39 (1996), 3049–3059.
-
(1996)
J. Med. Chem.
, vol.39
, pp. 3049-3059
-
-
Patterson, D.E.1
-
59
-
-
84961133475
-
Public domain HTS fingerprints: design and evaluation of compound bioactivity profiles from PubChem's Bioassay Repository
-
Helal, K.Y., Public domain HTS fingerprints: design and evaluation of compound bioactivity profiles from PubChem's Bioassay Repository. J. Chem. Inf. Model. 56 (2016), 390–398.
-
(2016)
J. Chem. Inf. Model.
, vol.56
, pp. 390-398
-
-
Helal, K.Y.1
-
60
-
-
77952772341
-
Extended-connectivity fingerprints
-
Rogers, D., Hahn, M., Extended-connectivity fingerprints. J. Chem. Inf. Model. 50 (2010), 724–754.
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 724-754
-
-
Rogers, D.1
Hahn, M.2
-
61
-
-
77956276766
-
Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods
-
Duan, J., et al. Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods. J. Mol. Graph. Model. 29 (2010), 157–170.
-
(2010)
J. Mol. Graph. Model.
, vol.29
, pp. 157-170
-
-
Duan, J.1
-
62
-
-
5544290537
-
Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): evaluation of performance
-
Bender, A., et al. Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): evaluation of performance. J. Chem. Inf. Comput. Sci. 44 (2004), 1708–1718.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 1708-1718
-
-
Bender, A.1
-
63
-
-
44449107147
-
Support vector machine-based ranking significantly improves the effectiveness of similarity searching using 2D fingerprints and multiple reference compounds
-
Geppert, H., et al. Support vector machine-based ranking significantly improves the effectiveness of similarity searching using 2D fingerprints and multiple reference compounds. J. Chem. Inf. Model. 48 (2008), 742–746.
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 742-746
-
-
Geppert, H.1
-
64
-
-
67650085848
-
Development of a fingerprint reduction approach for bayesian similarity searching based on Kullback Leibler divergence analysis
-
Nisius, B., et al. Development of a fingerprint reduction approach for bayesian similarity searching based on Kullback Leibler divergence analysis. J. Chem. Inf. Model. 49 (2009), 1347–1358.
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 1347-1358
-
-
Nisius, B.1
-
65
-
-
80053320090
-
How do 2D fingerprints detect structurally diverse active compounds? Revealing compound subset-specific fingerprint features through systematic selection
-
Heikamp, K., Bajorath, J., How do 2D fingerprints detect structurally diverse active compounds? Revealing compound subset-specific fingerprint features through systematic selection. J. Chem. Inf. Model. 51 (2011), 2254–2265.
-
(2011)
J. Chem. Inf. Model.
, vol.51
, pp. 2254-2265
-
-
Heikamp, K.1
Bajorath, J.2
-
66
-
-
73449116746
-
Fingerprints recombination-generating hybrid fingerprints for similarity searching from different fingerprints types
-
Nisius, B., Bajorath, J., Fingerprints recombination-generating hybrid fingerprints for similarity searching from different fingerprints types. ChemMedChem. 4 (2009), 1859–1863.
-
(2009)
ChemMedChem.
, vol.4
, pp. 1859-1863
-
-
Nisius, B.1
Bajorath, J.2
-
67
-
-
0001219776
-
Topological index. A newly proposal quantity characterizing the topological nature of structural isomers of saturated hydrocarbons
-
Hosoya, H., Topological index. A newly proposal quantity characterizing the topological nature of structural isomers of saturated hydrocarbons. Bull. Chem. Soc. Jpn. 44 (1971), 2332–2339.
-
(1971)
Bull. Chem. Soc. Jpn.
, vol.44
, pp. 2332-2339
-
-
Hosoya, H.1
-
68
-
-
0034784262
-
The connectivity index 25 years after
-
Randic, M., The connectivity index 25 years after. J. Mol. Graph. Model. 20 (2001), 19–35.
-
(2001)
J. Mol. Graph. Model.
, vol.20
, pp. 19-35
-
-
Randic, M.1
-
69
-
-
0001057103
-
The autocorrelation of a topological structure: a new molecular descriptor
-
Moreau, G., Broto, P., The autocorrelation of a topological structure: a new molecular descriptor. Nouv. J. Chim. 4 (1980), 359–360.
-
(1980)
Nouv. J. Chim.
, vol.4
, pp. 359-360
-
-
Moreau, G.1
Broto, P.2
-
70
-
-
0022636023
-
Shape indexes of orders one and three from molecular graphs
-
Kier, L.B., Shape indexes of orders one and three from molecular graphs. Quant. Struct-Act. Relat. 5 (1985), 1–7.
-
(1985)
Quant. Struct-Act. Relat.
, vol.5
, pp. 1-7
-
-
Kier, L.B.1
-
71
-
-
0000984584
-
Novel molecular description for structure-property studies
-
Randic, M., Novel molecular description for structure-property studies. Chem. Phys. Lett. 211 (1993), 478–483.
-
(1993)
Chem. Phys. Lett.
, vol.211
, pp. 478-483
-
-
Randic, M.1
-
72
-
-
0002345564
-
A formula for the Wiener number of trees and its extension to graph containing cycles
-
Gutman, I., A formula for the Wiener number of trees and its extension to graph containing cycles. Graph Theory Notes 27 (1994), 9–15.
-
(1994)
Graph Theory Notes
, vol.27
, pp. 9-15
-
-
Gutman, I.1
-
73
-
-
0035353661
-
On interpretation of well-known topological indices
-
Randić, M., Zupan, J., On interpretation of well-known topological indices. J. Chem. Inf. Comput. Sci. 41 (2001), 550–560.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 550-560
-
-
Randić, M.1
Zupan, J.2
-
74
-
-
0000311814
-
Wiener index revisited
-
Nikolic, S., et al. Wiener index revisited. Chem. Phys. Lett. 333 (2001), 319–321.
-
(2001)
Chem. Phys. Lett.
, vol.333
, pp. 319-321
-
-
Nikolic, S.1
-
75
-
-
0042656848
-
A novel set of Wiener indices
-
Li, X., et al. A novel set of Wiener indices. J. Mol. Graph Model 22 (2003), 161–172.
-
(2003)
J. Mol. Graph Model
, vol.22
, pp. 161-172
-
-
Li, X.1
-
76
-
-
77954457136
-
Augmented Zagreb index
-
Furtula, B., et al. Augmented Zagreb index. J. Math. Chem. 48 (2010), 370–380.
-
(2010)
J. Math. Chem.
, vol.48
, pp. 370-380
-
-
Furtula, B.1
-
77
-
-
84155164224
-
Superaugmented eccentric distance sum connectivity indices: novel highly discriminating topological descriptors for QSAR/QSPR
-
Gupta, M., et al. Superaugmented eccentric distance sum connectivity indices: novel highly discriminating topological descriptors for QSAR/QSPR. Chem. Biol. Drug. Des. 79 (2012), 38–52.
-
(2012)
Chem. Biol. Drug. Des.
, vol.79
, pp. 38-52
-
-
Gupta, M.1
-
78
-
-
0001231386
-
Molecular transforms: a potential tool for structure-activity studies
-
Soltzberg, L.J., et al. Molecular transforms: a potential tool for structure-activity studies. J. Am. Chem. Soc. 99 (1977), 439–443.
-
(1977)
J. Am. Chem. Soc.
, vol.99
, pp. 439-443
-
-
Soltzberg, L.J.1
-
79
-
-
0028851251
-
Autocorrelation of molecular surface properties for modeling corticosteroid binding globulin and cytosolic Ah receptor activity by neural networks
-
Wagener, M., et al. Autocorrelation of molecular surface properties for modeling corticosteroid binding globulin and cytosolic Ah receptor activity by neural networks. J. Am. Chem. Soc. 117 (1995), 7769–7775.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 7769-7775
-
-
Wagener, M.1
|