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Volumn 45, Issue , 2015, Pages 195-216

What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery

Author keywords

Big data; Computational materials design

Indexed keywords

DATA VISUALIZATION; DIGITAL LIBRARIES; THROUGHPUT;

EID: 84942318635     PISSN: 15317331     EISSN: None     Source Type: Book Series    
DOI: 10.1146/annurev-matsci-070214-020823     Document Type: Article
Times cited : (285)

References (83)
  • 2
    • 84987938346 scopus 로고    scopus 로고
    • How supercomputers will yield a golden age of materials science
    • Cedar G, Persson K. 2013. How supercomputers will yield a golden age of materials science. Sci. Am., Nov. 19
    • (2013) Sci. Am., Nov. 19
    • Cedar, G.1    Persson, K.2
  • 3
    • 11144320699 scopus 로고    scopus 로고
    • Navigating chemical space for biology and medicine
    • Lipinski C, Hopkins A. 2004. Navigating chemical space for biology and medicine. Nature 432:855-61
    • (2004) Nature , vol.432 , pp. 855-861
    • Lipinski, C.1    Hopkins, A.2
  • 4
    • 33644858616 scopus 로고    scopus 로고
    • Selective optimization of side activities: The SOSA approach
    • Wermuth C. 2006. Selective optimization of side activities: The SOSA approach. Drug Discov. Today 11:160-64
    • (2006) Drug Discov. Today , vol.11 , pp. 160-164
    • Wermuth, C.1
  • 5
  • 7
    • 84861499540 scopus 로고    scopus 로고
    • Exploring aromatic chemical space with NEAT: Novel and Electronically equivalent Aromatic Template
    • Tu M, Rai BK, Mathiowetz AM, Didiuk M, Pfefferkorn JA, et al. 2012. Exploring aromatic chemical space with NEAT: Novel and Electronically equivalent Aromatic Template. J. Chem. Inform. Model. 52:1114-23
    • (2012) J. Chem. Inform. Model. , vol.52 , pp. 1114-1123
    • Tu, M.1    Rai, B.K.2    Mathiowetz, A.M.3    Didiuk, M.4    Pfefferkorn, J.A.5
  • 8
    • 84877823346 scopus 로고    scopus 로고
    • Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds
    • Virshup AM,Contreras-García J, Wipf P, YangW, BeratanDN. 2013. Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds. J. Am. Chem. Soc. 135:7296-303
    • (2013) J. Am. Chem. Soc. , vol.135 , pp. 7296-7303
    • Virshup, A.M.1    Contreras-García, J.2    Wipf, P.3    Yang, W.4    Beratan, D.N.5
  • 9
    • 84880558379 scopus 로고    scopus 로고
    • Searching for recursively defined generic chemical patterns in nonenumerated fragment spaces
    • Ehrlich HC, Henzler AM, Rarey M. 2013. Searching for recursively defined generic chemical patterns in nonenumerated fragment spaces. J. Chem. Inform. Model. 53:1676-88
    • (2013) J. Chem. Inform. Model. , vol.53 , pp. 1676-1688
    • Ehrlich, H.C.1    Henzler, A.M.2    Rarey, M.3
  • 10
    • 84899101876 scopus 로고    scopus 로고
    • Molpher: A software framework for systematic chemical space exploration
    • Hoksza D, Skoda P, Voršilák M, Svozil D. 2014. Molpher: A software framework for systematic chemical space exploration. J. Cheminform. 6:7
    • (2014) J. Cheminform. , vol.6 , pp. 7
    • Hoksza, D.1    Skoda, P.2    Voršilák, M.3    Svozil, D.4
  • 11
    • 16244388286 scopus 로고    scopus 로고
    • Virtual exploration of the small-molecule chemical universe below 160 Daltons
    • Fink T, Bruggesser H, Reymond J-L. 2005. Virtual exploration of the small-molecule chemical universe below 160 Daltons. Angew. Chem. Int. Ed. 44:1504-8
    • (2005) Angew. Chem. Int. Ed. , vol.44 , pp. 1504-1508
    • Fink, T.1    Bruggesser, H.2    Reymond, J.-L.3
  • 12
    • 67649619336 scopus 로고    scopus 로고
    • 970 million druglike small molecules for virtual screening in the chemical universe database GDB-13
    • Blum LC, Reymond J-L. 2009. 970 million druglike small molecules for virtual screening in the chemical universe database GDB-13. J. Am. Chem. Soc. 131:8732-33
    • (2009) J. Am. Chem. Soc. , vol.131 , pp. 8732-8733
    • Blum, L.C.1    Reymond, J.-L.2
  • 13
    • 84869987352 scopus 로고    scopus 로고
    • Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17
    • Ruddigkeit L, van Deursen R, Blum LC, Reymond J-L. 2012. Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17. J. Chem. Inform. Model. 52:2864-75
    • (2012) J. Chem. Inform. Model. , vol.52 , pp. 2864-2875
    • Ruddigkeit, L.1    Van Deursen, R.2    Blum, L.C.3    Reymond, J.-L.4
  • 14
    • 80053326969 scopus 로고    scopus 로고
    • Virtual libraries of tetrapyrrole macrocycles. Combinatorics isomers, product distributions, and data mining
    • Taniguchi M, Du H, Lindsey JS. 2011. Virtual libraries of tetrapyrrole macrocycles. Combinatorics isomers, product distributions, and data mining. J. Chem. Inform. Model. 51:2233-47
    • (2011) J. Chem. Inform. Model. , vol.51 , pp. 2233-2247
    • Taniguchi, M.1    Du, H.2    Lindsey, J.S.3
  • 15
    • 79953223003 scopus 로고    scopus 로고
    • Natural product-like virtual libraries: Recursive atom-based enumeration
    • Yu MJ. 2011. Natural product-like virtual libraries: recursive atom-based enumeration. J. Chem. Inform. Model. 51:541-57
    • (2011) J. Chem. Inform. Model. , vol.51 , pp. 541-557
    • Yu, M.J.1
  • 16
    • 84894682443 scopus 로고    scopus 로고
    • ZINClick: A database of 16 million novel patentable, and readily synthesizable 1,4-disubstituted triazoles
    • Massarotti A, Brunco A, Sorba G, Tron GC. 2014. ZINClick: A database of 16 million novel patentable, and readily synthesizable 1,4-disubstituted triazoles. J. Chem. Inform. Model. 54:396-406
    • (2014) J. Chem. Inform. Model. , vol.54 , pp. 396-406
    • Massarotti, A.1    Brunco, A.2    Sorba, G.3    Tron, G.C.4
  • 17
    • 84893382950 scopus 로고    scopus 로고
    • How diverse are diversity assessment methods? A comparative analysis and benchmarking of molecular descriptor space
    • Koutsoukas A, Paricharak S, Galloway WRJD, Spring DR, IJzerman AP, et al. 2014. How diverse are diversity assessment methods? A comparative analysis and benchmarking of molecular descriptor space. J. Chem. Inform. Model. 54:230-42
    • (2014) J. Chem. Inform. Model. , vol.54 , pp. 230-242
    • Koutsoukas, A.1    Paricharak, S.2    Galloway, W.R.J.D.3    Spring, D.R.4    I'Jzerman, A.P.5
  • 18
    • 20444407684 scopus 로고    scopus 로고
    • There is no such thing as 'diversity'! Curr
    • Roth HJ. 2005. There is no such thing as 'diversity'! Curr. Opin. Chem. Biol. 9:293-95
    • (2005) Opin. Chem. Biol. , vol.9 , pp. 293-295
    • Roth, H.J.1
  • 19
    • 84879897900 scopus 로고    scopus 로고
    • Open-source platform to benchmark fingerprints for ligand-based virtual screening
    • Riniker S, Landrum GA. 2013. Open-source platform to benchmark fingerprints for ligand-based virtual screening. J. Cheminform. 5:26
    • (2013) J. Cheminform. , vol.5 , pp. 26
    • Riniker, S.1    Landrum, G.A.2
  • 22
    • 0029965861 scopus 로고    scopus 로고
    • CONCERTS: Dynamic connection of fragments as an approach to de novo ligand design
    • Pearlman D, Murcko M. 1996. CONCERTS: dynamic connection of fragments as an approach to de novo ligand design. J. Med. Chem. 39:1651-63
    • (1996) J. Med. Chem. , vol.39 , pp. 1651-1663
    • Pearlman, D.1    Murcko, M.2
  • 23
    • 0034130399 scopus 로고    scopus 로고
    • De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks
    • Schneider G, Lee M, Stahl M, Schneider P. 2000. De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks. J. Comput. Aided Mol. Des. 14:487-94
    • (2000) J. Comput. Aided Mol. Des. , vol.14 , pp. 487-494
    • Schneider, G.1    Lee, M.2    Stahl, M.3    Schneider, P.4
  • 26
    • 22144432626 scopus 로고    scopus 로고
    • The de novo design ofmedian molecules within a property range of interest
    • BrownN,McKay B, Gasteiger J. 2004. The de novo design ofmedian molecules within a property range of interest. J. Comput. Aided Mol. Des. 18:761-71
    • (2004) J. Comput. Aided Mol. Des. , vol.18 , pp. 761-771
    • Brown, N.1    McKay, B.2    Gasteiger, J.3
  • 27
  • 28
    • 35848947985 scopus 로고    scopus 로고
    • Tagged fragment method for evolutionary structure-based de novo lead generation and optimization
    • Liu Q, Masek B, Smith K, Smith J. 2007. Tagged fragment method for evolutionary structure-based de novo lead generation and optimization. J. Med. Chem. 50:5392-402
    • (2007) J. Med. Chem. , vol.50 , pp. 5392-5402
    • Liu, Q.1    Masek, B.2    Smith, K.3    Smith, J.4
  • 29
    • 42149174453 scopus 로고    scopus 로고
    • Fragment-based de novo ligand design by multiobjective evolutionary optimization
    • Dey F, Caflisch A. 2008. Fragment-based de novo ligand design by multiobjective evolutionary optimization. J. Chem. Inform. Model. 48:679-90
    • (2008) J. Chem. Inform. Model. , vol.48 , pp. 679-690
    • Dey, F.1    Caflisch, A.2
  • 31
    • 84875850925 scopus 로고    scopus 로고
    • Effect of synthetic accessibility on the commercial viability of organic photovoltaics
    • Osedach TP, Andrew TL, Bulović V. 2013. Effect of synthetic accessibility on the commercial viability of organic photovoltaics. Energy Environ. Sci. 6:711-18
    • (2013) Energy Environ. Sci. , vol.6 , pp. 711-718
    • Osedach, T.P.1    Andrew, T.L.2    Bulović, V.3
  • 32
    • 80051743576 scopus 로고    scopus 로고
    • Computational design and selection of optimal organic photovoltaic materials
    • O'Boyle NM, Campbell CM, Hutchison GR. 2011. Computational design and selection of optimal organic photovoltaic materials. J. Phys. Chem. C 115:16200-10
    • (2011) J. Phys. Chem. C , vol.115 , pp. 16200-16210
    • O'Boyle, N.M.1    Campbell, C.M.2    Hutchison, G.R.3
  • 34
    • 0000524226 scopus 로고
    • The first general index of molecular complexity
    • Bertz SH. 1981. The first general index of molecular complexity. J. Am. Chem. Soc. 103:3599-601
    • (1981) J. Am. Chem. Soc. , vol.103 , pp. 3599-3601
    • Bertz, S.H.1
  • 35
    • 33749250361 scopus 로고    scopus 로고
    • Molecular complexity analysis of de novo designed ligands
    • Boda K, Johnson A. 2006. Molecular complexity analysis of de novo designed ligands. J. Med. Chem. 49:5869-79
    • (2006) J. Med. Chem. , vol.49 , pp. 5869-5879
    • Boda, K.1    Johnson, A.2
  • 36
    • 84864397164 scopus 로고    scopus 로고
    • Is chemical synthetic accessibility computationally predictable for drug and lead-like molecules? A comparative assessment between medicinal and computational chemists
    • Bonnet P. 2012. Is chemical synthetic accessibility computationally predictable for drug and lead-like molecules? A comparative assessment between medicinal and computational chemists. Eur. J. Med. Chem. 54:679-89
    • (2012) Eur. J. Med. Chem. , vol.54 , pp. 679-689
    • Bonnet, P.1
  • 37
    • 77954054048 scopus 로고    scopus 로고
    • Assessing synthetic accessibility of chemical compounds using machine learning methods
    • Podolyan Y, Walters MA, Karypis G. 2010. Assessing synthetic accessibility of chemical compounds using machine learning methods. J. Chem. Inform. Model. 50:979-91
    • (2010) J. Chem. Inform. Model. , vol.50 , pp. 979-991
    • Podolyan, Y.1    Walters, M.A.2    Karypis, G.3
  • 38
    • 84902817544 scopus 로고    scopus 로고
    • A short review of chemical reaction database systems computer-aided synthesis design, reaction prediction and synthetic feasibility
    • Warr WA. 2014. A short review of chemical reaction database systems computer-aided synthesis design, reaction prediction and synthetic feasibility. Mol. Inf. 33:469-76
    • (2014) Mol. Inf. , vol.33 , pp. 469-476
    • Warr, W.A.1
  • 39
    • 80052378200 scopus 로고    scopus 로고
    • The Harvard Clean Energy Project: Large-scale computational screening and design of organic photovoltaics on the world community grid
    • Hachmann J, Olivares-Amaya R, Atahan-Evrenk S, Amador-Bedolla C, Sánchez-Carrera RS, et al. 2011. The Harvard Clean Energy Project: large-scale computational screening and design of organic photovoltaics on the world community grid. J. Phys. Chem. Lett. 2:2241-51
    • (2011) J. Phys. Chem. Lett. , vol.2 , pp. 2241-2251
    • Hachmann, J.1    Olivares-Amaya, R.2    Atahan-Evrenk, S.3    Amador-Bedolla, C.4    Sánchez-Carrera, R.S.5
  • 41
  • 42
    • 84921801076 scopus 로고    scopus 로고
    • A computational design of molecules for an allquinone redox flow battery
    • In press
    • Er S, Suh C, Marshak MP, Aspuru-Guzik A. 2015. A computational design of molecules for an allquinone redox flow battery. Chem. Sci. In press
    • (2015) Chem. Sci.
    • Er, S.1    Suh, C.2    Marshak, M.P.3    Aspuru-Guzik, A.4
  • 43
    • 84862790099 scopus 로고    scopus 로고
    • Organic light-emitting diodes employing efficient reverse intersystem crossing for triplet-to-singlet state conversion
    • Goushi K, Yoshida K, Sato K, Adachi C. 2012. Organic light-emitting diodes employing efficient reverse intersystem crossing for triplet-to-singlet state conversion. Nat. Photonics 6:253-58
    • (2012) Nat. Photonics , vol.6 , pp. 253-258
    • Goushi, K.1    Yoshida, K.2    Sato, K.3    Adachi, C.4
  • 44
    • 84897148279 scopus 로고    scopus 로고
    • Efficient blue organic light-emitting diodes employing thermally activated delayed fluorescence
    • Zhang Q, Li B, Huang S, Nomura H, Tanaka H, Adachi C. 2014. Efficient blue organic light-emitting diodes employing thermally activated delayed fluorescence. Nat. Photonics 8:326-32
    • (2014) Nat. Photonics , vol.8 , pp. 326-332
    • Zhang, Q.1    Li, B.2    Huang, S.3    Nomura, H.4    Tanaka, H.5    Adachi, C.6
  • 45
    • 84898750890 scopus 로고    scopus 로고
    • Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: Evaluation of electronic structure theory methods
    • Korth M. 2014. Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods. Phys. Chem. Chem. Phys. 16:7919-26
    • (2014) Phys. Chem. Chem. Phys. , vol.16 , pp. 7919-7926
    • Korth, M.1
  • 46
    • 84870720323 scopus 로고    scopus 로고
    • Python Materials Genomics (pymatgen): A robust open-source python library for materials analysis
    • Ong SP, Richards WD, Jain A, Hautier G, Kocher M, et al. 2013. Python Materials Genomics (pymatgen): A robust open-source python library for materials analysis. Comput. Mater. Sci. 68:314-19
    • (2013) Comput. Mater. Sci. , vol.68 , pp. 314-319
    • Ong, S.P.1    Richards, W.D.2    Jain, A.3    Hautier, G.4    Kocher, M.5
  • 47
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    • Kresse G, Furthmüller J. 1996. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6:15-50
    • (1996) Comput. Mater. Sci. , vol.6 , pp. 15-50
    • Kresse, G.1    Furthmüller, J.2
  • 48
    • 25744460922 scopus 로고
    • Projector augmented-wave method
    • Blöchl PE. 1994. Projector augmented-wave method. Phys. Rev. B 50:17953-79
    • (1994) Phys. Rev. B , vol.50 , pp. 17953-17979
    • Blöchl, P.E.1
  • 49
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew JP, Burke K, Ernzerhof M. 1996. Generalized gradient approximation made simple. Phys. Rev. Lett. 77:3865-68
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 50
    • 0001437693 scopus 로고
    • Band theory and Mott insulators: Hubbard U instead of Stoner i
    • Anisimov VI, Zaanen J, Andersen OK. 1991. Band theory and Mott insulators: Hubbard U instead of Stoner I. Phys. Rev. B 44:943-54
    • (1991) Phys. Rev. B , vol.44 , pp. 943-954
    • Anisimov, V.I.1    Zaanen, J.2    Andersen, O.K.3
  • 51
    • 79955634080 scopus 로고    scopus 로고
    • A high-throughput infrastructure for density functional theory calculations
    • Jain A, Hautier G, Moore CJ, Ong SP, Fischer CC, et al. 2011. A high-throughput infrastructure for density functional theory calculations. Comput. Mater. Sci. 50:2295-310
    • (2011) Comput. Mater. Sci. , vol.50 , pp. 2295-2310
    • Jain, A.1    Hautier, G.2    Moore, C.J.3    Ong, S.P.4    Fischer, C.C.5
  • 52
    • 84886996545 scopus 로고    scopus 로고
    • Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
    • Jain A, Ong SP, Hautier G, Chen W, Richards WD, et al. 2013. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. APL Mater. 1:011002
    • (2013) APL Mater. , vol.1 , pp. 011002
    • Jain, A.1    Ong, S.P.2    Hautier, G.3    Chen, W.4    Richards, W.D.5
  • 53
    • 84893097088 scopus 로고    scopus 로고
    • Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry-The Harvard Clean Energy Project
    • Hachmann J, Olivares-Amaya R, Jinich A, Appleton AL, Blood-ForsytheMA, et al. 2014. Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry-The Harvard Clean Energy Project. Energy Environ. Sci. 7:698-704
    • (2014) Energy Environ. Sci. , vol.7 , pp. 698-704
    • Hachmann, J.1    Olivares-Amaya, R.2    Jinich, A.3    Appleton, A.L.4    Blood-Forsythe, M.A.5
  • 54
    • 33645392241 scopus 로고    scopus 로고
    • Design rules for donors in bulk-heterojunction solar cells-towards 10% energy-conversion efficiency
    • Scharber MC, Mühlbacher D, Koppe M, Denk P, Waldauf C, et al. 2006. Design rules for donors in bulk-heterojunction solar cells-towards 10% energy-conversion efficiency. Adv. Mater. 18:789-94
    • (2006) Adv. Mater. , vol.18 , pp. 789-794
    • Scharber, M.C.1    Mühlbacher, D.2    Koppe, M.3    Denk, P.4    Waldauf, C.5
  • 55
    • 34548180960 scopus 로고
    • Detailed balance limit of efficiency of p-n junction solar cells
    • Shockley W, Queisser HJ. 1961. Detailed balance limit of efficiency of p-n junction solar cells. J. Appl. Phys. 32:510
    • (1961) J. Appl. Phys. , vol.32 , pp. 510
    • Shockley, W.1    Queisser, H.J.2
  • 56
    • 0142236572 scopus 로고    scopus 로고
    • Low mode search. An efficient automated computational method for conformational analysis: Application to cyclic and acyclic alkanes and cyclic peptides
    • Kolossváry I, Guida WC. 1996. Low mode search. An efficient automated computational method for conformational analysis: application to cyclic and acyclic alkanes and cyclic peptides. J. Am. Chem. Soc. 118:5011-19
    • (1996) J. Am. Chem. Soc. , vol.118 , pp. 5011-5019
    • Kolossváry, I.1    Guida, W.C.2
  • 57
    • 0028466540 scopus 로고
    • Comparison of automatic three-dimensional model builders using 639 X-ray structures
    • Sadowski J, Gasteiger J, Klebe G. 1994. Comparison of automatic three-dimensional model builders using 639 X-ray structures. J. Chem. Inform. Model. 34:1000-8
    • (1994) J. Chem. Inform. Model. , vol.34 , pp. 1000-1008
    • Sadowski, J.1    Gasteiger, J.2    Klebe, G.3
  • 58
    • 9144240095 scopus 로고
    • DREIDING: A generic force field for molecular simulations
    • Mayo SL,Olafson BD, Goddard WA. 1990. DREIDING: A generic force field for molecular simulations. J. Phys. Chem. 94:8897-909
    • (1990) J. Phys. Chem. , vol.94 , pp. 8897-8909
    • Mayo, S.L.1    Olafson, B.D.2    Goddard, W.A.3
  • 60
    • 0037019264 scopus 로고    scopus 로고
    • Data analysis of high-throughput screening results: Application of multidomain clustering to the NCI anti-HIV data set
    • Tamura SY, Bacha PA, Gruver HS, Nutt RF. 2002. Data analysis of high-throughput screening results: application of multidomain clustering to the NCI anti-HIV data set. J. Med. Chem. 45:3082-93
    • (2002) J. Med. Chem. , vol.45 , pp. 3082-3093
    • Tamura, S.Y.1    Bacha, P.A.2    Gruver, H.S.3    Nutt, R.F.4
  • 62
    • 41649084022 scopus 로고    scopus 로고
    • High throughput screening informatics
    • Ling X. 2008. High throughput screening informatics. Comb. Chem. High Throughput Screen. 11:249-57
    • (2008) Comb. Chem. High Throughput Screen. , vol.11 , pp. 249-257
    • Ling, X.1
  • 67
    • 84874409460 scopus 로고    scopus 로고
    • MQN-Mapplet: Visualization of chemical space with interactive maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13
    • Awale M, van Deursen R, Reymond J-L. 2013. MQN-Mapplet: visualization of chemical space with interactive maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13. J. Chem. Inform. Model. 53:509-18
    • (2013) J. Chem. Inform. Model. , vol.53 , pp. 509-518
    • Awale, M.1    Van Deursen, R.2    Reymond, J.-L.3
  • 68
    • 0003641826 scopus 로고
    • by Mark A. Johnson and Gerald M. Maggiora, eds., John Wiley & Sons, New York, 1990
    • Klopmand G. 1992. Concepts and applications of molecular similarity, by Mark A. Johnson and Gerald M. Maggiora, eds., John Wiley & Sons, New York, 1990, 393 pp.
    • (1992) Concepts and Applications of Molecular Similarity
    • Klopmand, G.1
  • 69
    • 84956649991 scopus 로고    scopus 로고
    • Price: $65.00
    • Price: $65.00. J. Comput. Chem. 13:539-40
    • J. Comput. Chem. , vol.13 , pp. 539-540
  • 71
    • 0036827080 scopus 로고    scopus 로고
    • Performance of similarity measures in 2D fragment-based similarity searching: Comparison of structural descriptors and similarity coefficients
    • Chen X, Reynolds C. 2002. Performance of similarity measures in 2D fragment-based similarity searching: comparison of structural descriptors and similarity coefficients. J. Chem. Inform. Model. 42:1407-14
    • (2002) J. Chem. Inform. Model. , vol.42 , pp. 1407-1414
    • Chen, X.1    Reynolds, C.2
  • 72
    • 33745343573 scopus 로고    scopus 로고
    • A distance function for retrieval of activemolecules from complex chemical space representations
    • Godden JW,Bajorath J. 2006.A distance function for retrieval of activemolecules from complex chemical space representations. J. Chem. Inform. Model. 46:1094-97
    • (2006) J. Chem. Inform. Model. , vol.46 , pp. 1094-1097
    • Godden, J.W.1    Bajorath, J.2
  • 73
    • 42149176773 scopus 로고    scopus 로고
    • Comparison of similarity coefficients for clustering and compound selection
    • Haranczyk M, Holliday J. 2008. Comparison of similarity coefficients for clustering and compound selection. J. Chem. Inform. Model. 48:498-508
    • (2008) J. Chem. Inform. Model. , vol.48 , pp. 498-508
    • Haranczyk, M.1    Holliday, J.2
  • 75
    • 0040524262 scopus 로고    scopus 로고
    • Estimation of molecular linear free energy relation descriptors using a group contribution approach
    • Platts J, Butina D, Abraham M, Hersey A. 1999. Estimation of molecular linear free energy relation descriptors using a group contribution approach. J. Chem. Inform. Model. 39:835-45
    • (1999) J. Chem. Inform. Model. , vol.39 , pp. 835-845
    • Platts, J.1    Butina, D.2    Abraham, M.3    Hersey, A.4
  • 76
    • 33751324412 scopus 로고    scopus 로고
    • Linking length scales via materials informatics
    • Liu ZK, Chen LQ, Rajan K. 2006. Linking length scales via materials informatics. JOM 58:42-50
    • (2006) JOM , vol.58 , pp. 42-50
    • Liu, Z.K.1    Chen, L.Q.2    Rajan, K.3
  • 77
    • 79959480027 scopus 로고    scopus 로고
    • Support vector machine regression-an alternative to artificial neural networks for the analysis of quantum chemistry data?
    • Balabin RM, Lomakina EI. 2011. Support vector machine regression-an alternative to artificial neural networks for the analysis of quantum chemistry data? Phys. Chem. Chem. Phys. 13:11710
    • (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 11710
    • Balabin, R.M.1    Lomakina, E.I.2
  • 78
    • 69249187434 scopus 로고    scopus 로고
    • Neural network approach to quantum-chemistry data: Accurate prediction of density functional theory energies
    • Balabin RM, Lomakina EI. 2009. Neural network approach to quantum-chemistry data: accurate prediction of density functional theory energies. J. Chem. Phys. 131:074104
    • (2009) J. Chem. Phys. , vol.131 , pp. 074104
    • Balabin, R.M.1    Lomakina, E.I.2
  • 80
    • 84885682461 scopus 로고    scopus 로고
    • Principal component analysis and dimensional analysis as materials informatics tools to reduce dimensionality in materials science and engineering
    • Rajan K, Suh C, Mendez PF. 2009. Principal component analysis and dimensional analysis as materials informatics tools to reduce dimensionality in materials science and engineering. Stat. Anal. Data Min. 1:361-71
    • (2009) Stat. Anal. Data Min. , vol.1 , pp. 361-371
    • Rajan, K.1    Suh, C.2    Mendez, P.F.3
  • 81
    • 0001751642 scopus 로고
    • Ground states of conjugated molecules-XIV
    • Dewar MJS, Trinajstic N. 1969. Ground states of conjugated molecules-XIV. Tetrahedron 25:4529-34
    • (1969) Tetrahedron , vol.25 , pp. 4529-4534
    • Dewar, M.J.S.1    Trinajstic, N.2
  • 82
    • 0035292795 scopus 로고    scopus 로고
    • Selected concepts and investigations in compound classification molecular descriptor analysis, and virtual screening
    • Bajorath J. 2001. Selected concepts and investigations in compound classification molecular descriptor analysis, and virtual screening. J. Chem. Inform. Model. 41:233-45
    • (2001) J. Chem. Inform. Model. , vol.41 , pp. 233-245
    • Bajorath, J.1
  • 83
    • 12144262660 scopus 로고    scopus 로고
    • Data integration: Challenges for drug discovery
    • Searls DB. 2005. Data integration: challenges for drug discovery. Nat. Rev. Drug Discov. 4:45-58
    • (2005) Nat. Rev. Drug Discov. , vol.4 , pp. 45-58
    • Searls, D.B.1


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