MQSPR modeling in materials informatics: A way to shorten design cycles?

Journal of Materials Science

Volumn 47, Issue 21, 2012, Pages 7703-7715

  Sukumar, N ^a,b   Krein, Michael ^b   Luo, Qiong ^b   Breneman, Curt ^b  

^a SHIV NADAR UNIVERSITY   (India)

^b Rensselaer Polytechnic Institute   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DFT COMPUTATIONS; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; HIGH-THROUGHPUT; MATERIALS DESIGN; MATERIALS INFORMATICS; POLYMER REPEAT UNITS; PREDICTIVE MODELS; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP MODELS;

DIELECTRIC PROPERTIES; ELECTRONIC PROPERTIES; FUNCTIONAL GROUPS; MATERIALS PROPERTIES; OPTIMIZATION; POLYMERS;

DESIGN FOR TESTABILITY;

EID: 84865241694     PISSN: 00222461     EISSN: 15734803     Source Type: Journal    
DOI: 10.1007/s10853-012-6639-0     Document Type: Article

References (45)

1. Hammett LP (1937) J Am Chem Soc 59(1):96
2. Hansch C, Muir RM, Fujita T, Maloney PP, Geiger F, Streich M (1963) J Am Chem Soc 85:2817
3. Hansch C, Fujita T (eds) (1995) Classical and three-dimensional QSAR in agrochemistry. American Chemical Society symposium series. American Chemical Society, Washington
4. Taft RW (1952) J Am Chem Soc 74:3120
5. Tropsha A (2010) Mol Inf 29(6-7):476. doi: 10.1002/minf.201000061
6. Breneman CM (2008) In: American Chemical Society national meeting, New Orleans
7. Nikolova N, Jaworska J (2003) QSAR Comb Sci 22:1006
8. Jaworska J, Nikolova-Jeliazkova N, Aldenberg T (2005) Altern Lab Anim 33(5):445
9. Vrentas JS, Duda JL (1976) Macromolecules 9(5):785
10. Vrentas JS, Duda JL (1977) J Polym Sci 15:403
11. Bicerano J (1992) Computational modeling of polymers. Plastics engineering series, vol 25. Marcel Dekker, New York
12. Bicerano J (1996) Prediction of polymer properties. Marcel Dekker, New York
13. Breneman CM, Thompson T (1993) In: Smith D (ed) Modeling the hydrogen bond. ACS symposium series. American Chemical Society, Washington, pp 152-174
14. Breneman CM, Thompson TR, Rhem M, Dung M (1995) Comput Chem 19(3):161
15. Whitehead CE, Breneman CM, Sukumar N, Ryan MD (2003) J Comput Chem 24:512
16. Bader RFW (1990) Atoms in molecules: a quantum theory. Oxford Press, Oxford
17. Nantasenamat C, Naenna T, Ayudhya CIN, Prachasittikul V (2005) J Comput-Aided Mol Des 19:509
18. Sukumar N, Breneman CM (2007) In: Matta CF, Boyd RJ (eds) The quantum theory of atoms in molecules: from solid state to DNA and drug design. Wiley-VCH, Weinheim, pp 471-498
19. Murray JS, Politzer P, Famini GR (1998) J Mol Struct 454(2-3):299
20. Sjoberg P, Murray JS, Brinck T, Politzer P (1990) Can J Chem 68(8):1440
21. Politzer P, Murray JS, Grice ME, Brinck T, Ranganathan S (1991) J Chem Phys 95(9):6699
22. Murray JS, Abu-Awwad F, Politzer P (2000) J Mol Struct 501-502:241
23. Politzer P, Daiker K (1981) In: Deb BM (ed) The force concept in chemistry. Van Nostrand Reinhold, New York
24. Politzer P, Truhlar DG (1981) Chemical applications of atomic and molecular electrostatic potential. Plenum Press, New York
25. Topliss JG, Edwards RP (1979) J Med Chem 22:1238
26. Rücker C, Rücker G, Meringer M (2007) J Chem Inf Model 47(6):2345. doi: 10.1021/ci700157b
27. Clark R, Fox P (2004) J Comput-Aided Mol Des 18(7):563. doi: 10.1007/s10822-004-4077-z
28. Breneman CM, Sukumar N, Embrechts MJ, Bennett KP, Sundling CM, Krein M, Hepburn T (2007) In: 234th national meeting American Chemical Society, Boston
29. Labute P (2008) Molecular Operating Environment. Chemical Computing Group, Inc., Montreal
30. Frisch MJ, Trucks GW, Schlegel HB, Gill PMW, Johnson BG, Robb MA, Cheeseman JR, Keith T, Petersson GA, Montgomery JA, Raghavachari K, Al-Laham MA, Zakrzewski VG, Ortiz JV, Foresman JB, Cioslowski J, Stefanov BB, Nanayakkara A, Challacombe M, Peng CY, Ayala PY, Chen W, Wong MW, Andres JL, Replogle ES, Gomperts R, Martin RL, Fox DJ, Binkley JS, Defrees DJ, Baker J, Stewart JP, Head-Gordon M, Gonzalez C, Pople JA (2003) Gaussian 03. Gaussian, Inc., Wallingford
31. Tropsha A, Gramatica P, Gombar VK (2003) QSAR Comb Sci 22(1):69. doi: 10.1002/qsar.200390007
32. Gramatica P (2007) QSAR Comb Sci 26(5):694. doi: 10.1002/qsar.200610151
33. Golbraikh A, Tropsha A (2002) J Mol Graph Model 20(4):269
34. Embrechts M, Bress R, Kewley R (2006) In: Guyon I, Nikravesh M, Gunn S, Zadeh L (eds) Studies in fuzziness and soft computing, vol 207. Springer, Berlin, pp 447-462. doi: 10.1007/978-3-540-35488-8-22
35. Lide DR (1994) CRC handbook of chemistry and physics, 75th edn. CRC Press, Boca Raton
36. Zupan A, Burke K, Ernzerhof M, Perdew JP (1997) J Chem Phys 106(24):10184
37. Perdew JP, Ernzerhof M, Zupan A, Burke K (1998) J Chem Phys 108(4):1522
38. De Julian-Ortiz JV (2001) Comb Chem High Throughput Screen 4(3):295
39. Visco DP, Pophale RS, Rintoul MD, Faulon J-L (2002) J Mol Graph Model 20(6):429
40. Adams N (2009) In: Meier MAR, Webster DC (eds) Advances in polymer science, vol 225. Springer, Berlin, pp 107-149. doi: 10.1007/12-2009-18
41. Greenwald BC, Stiglitz JE (1986) Q J Econ 101(2):229. doi: 10.2307/1891114
42. Golbraikh A, Tropsha A (2002) J Comput-Aided Mol Des 16(5):357. doi: 10.1023/a:1020869118689
43. Baroni M, Clementi S, Cruciani G, Kettaneh-Wold N, Wold S (1993) Quant Struct-Act Relat 12(3):225. doi: 10.1002/qsar.19930120302
44. Brandmaier S, Sahlin U, Tetko IV, Öberg T (2012) J Chem Inf Model 52(4):975. doi: 10.1021/ci3000198
45. Weaver S, Gleeson MP (2008) J Mol Graph Model 26(8):1315