Crossref
journal-article
Springer Science and Business Media LLC
Journal of Cheminformatics (297)
Authors
2
- Florbela Pereira (first)
- João Aires-de-Sousa (additional)
References
40
Referenced
43
-
Ioakimidis L, Thoukydidis L, Mirza A, Naeem S, Reynisson J (2008) Benchmarking the reliability of QIKPROP. Correlation between experimental and predicted values. QSAR Comb Sci 27(4):445–456
(
10.1002/qsar.200730051
) / QSAR Comb Sci by L Ioakimidis (2008) -
Matuszek AM, Reynisson J (2016) Defining known drug space using DFT. Mol Inf 35(2):46–53
(
10.1002/minf.201500105
) / Mol Inf by AM Matuszek (2016) -
Sulpizi M, Schelling P, Folkers G, Carloni P, Scapozza L (2001) The rational of catalytic activity of herpes simplex virus thymidine kinase—a combined biochemical and quantum chemical study. J Biol Chem 276(24):21692–21697
(
10.1074/jbc.M010223200
) / J Biol Chem by M Sulpizi (2001) -
Adhikari N, Amin SA, Saha A, Jha T (2017) Combating breast cancer with non-steroidal aromatase inhibitors (NSAIS): understanding the chemico-biological interactions through comparative SAR/QSAR study. Eur J Med Chem 137:365–438
(
10.1016/j.ejmech.2017.05.041
) / Eur J Med Chem by N Adhikari (2017) -
Wang D, Wu Y, Wang L, Feng J, Zhang X (2017) Design, synthesis and evaluation of 3-arylidene azetidin-2-ones as potential antifungal agents against Alternaria solani Sorauer. Bioorg Med Chem 25(24):6661–6673
(
10.1016/j.bmc.2017.11.003
) / Bioorg Med Chem by D Wang (2017) -
Wu W, Zhang R, Peng S, Li X, Zhang L (2016) QSPR between molecular structures of polymers and micellar properties based on block unit autocorrelation (BUA) descriptors. Chemom Intell Lab Syst 157:7–15
(
10.1016/j.chemolab.2016.06.011
) / Chemom Intell Lab Syst by W Wu (2016) -
Fong CW (2016) The effect of desolvation on the binding of inhibitors to HIV-1 protease and cyclin-dependent kinases: causes of resistance. Bioorg Med Chem Lett 26(15):3705–3713
(
10.1016/j.bmcl.2016.05.080
) / Bioorg Med Chem Lett by CW Fong (2016) -
Wu J, Cheng Y, Lan J, Wu D, Qan S, Yan L, He Z, Li X, Wang K, Zou B, You J (2016) Molecular engineering of mechanochromic materials by programmed C-H arylation: making a counterpoint in the chromism trend. J Am Chem Soc 138(39):12803–12812
(
10.1021/jacs.6b03890
) / J Am Chem Soc by J Wu (2016) -
Dalton LR, Sullivan PA, Bale DH (2010) Electric field poled organic electro-optic materials: state of the art and future prospects. Chem Rev 110(1):25–55
(
10.1021/cr9000429
) / Chem Rev by LR Dalton (2010) - Wojciechowski A, Raposo MMM, Castro MCR, Kuznik W, Fuks-Janczarek I, Pokladko-Kowar M, Bures F (2014) Nonlinear optoelectronic materials formed by push-pull (bi)thiophene derivatives functionalized with di(tri)cyanovinyl acceptor groups. J Mater Sci: Mater Electron 25(4):1745–1750 / J Mater Sci: Mater Electron by A Wojciechowski (2014)
-
Sliwoski G, Kothiwale S, Meiler J, Lowe EW Jr (2014) Computational methods in drug discovery. Pharmacol Rev 66(1):334–395
(
10.1124/pr.112.007336
) / Pharmacol Rev by G Sliwoski (2014) -
Nakata M, Shimazaki T (2017) PubChemQC project: a large-scale first-principles electronic structure database for data-driven chemistry. J Chem Inf Model 57(6):1300–1308
(
10.1021/acs.jcim.7b00083
) / J Chem Inf Model by M Nakata (2017) -
Pyzer-Knapp EO, Suh C, Gomez-Bombarelli R, Aguilera-Iparraguirre J, Aspuru-Guzik A (2015) What is high-throughput virtual screening? A perspective from organic materials discovery. Annu Rev Mater Res 45:195–216
(
10.1146/annurev-matsci-070214-020823
) / Annu Rev Mater Res by EO Pyzer-Knapp (2015) -
Rajan K (2015) Materials informatics: the materials “Gene” and big data. Annu Rev Mater Res 45:153–169
(
10.1146/annurev-matsci-070214-021132
) / Annu Rev Mater Res by K Rajan (2015) -
Cheng L, Assary RS, Qu X, Jain A, Ong SP, Rajput NN, Persson K, Curtiss LA (2015) Accelerating electrolyte discovery for energy storage with high-throughput screening. J Phys Chem Lett 6(2):283–291
(
10.1021/jz502319n
) / J Phys Chem Lett by L Cheng (2015) -
Faber FA, Hutchison L, Huang B, Gilmer J, Schoenholz SS, Dahl GE, Vinyals O, Kearnes S, Riley PF, von Lilienfeld OA (2017) Prediction errors of molecular machine learning models lower than hybrid DFT error. J Chem Theory Comput 13(11):5255–5264
(
10.1021/acs.jctc.7b00577
) / J Chem Theory Comput by FA Faber (2017) -
Mehata MS, Singh AK, Sinha RK (2016) Experimental and theoretical study of hydroxyquinolines: hydroxyl group position dependent dipole moment and charge-separation in the photoexcited state leading to fluorescence. Methods Appl Fluoresc 4(4):045004
(
10.1088/2050-6120/4/4/045004
) / Methods Appl Fluoresc by MS Mehata (2016) -
Bianco A, Ferrari G, Castagna R, Rossi A, Carminati M, Pariani G, Tommasini M, Bertarelli C (2016) Light-induced dipole moment modulation in diarylethenes: a fundamental study. Phys Chem Chem Phys 18(45):31154–31159
(
10.1039/C6CP05609A
) / Phys Chem Chem Phys by A Bianco (2016) -
Rai BK, Bakken GA (2013) Fast and accurate generation of ab initio quality atomic charges using nonparametric statistical regression. J Comput Chem 34(19):1661–1671
(
10.1002/jcc.23308
) / J Comput Chem by BK Rai (2013) -
Ramakrishnan R, Dral PO, Rupp M, von Lilienfeld OA (2014) Quantum chemistry structures and properties of 134 kilo molecules. Sci Data 1:140022
(
10.1038/sdata.2014.22
) / Sci Data by R Ramakrishnan (2014) -
Pereira F, Xiao K, Latino DARS, Wu C, Zhang Q, Aires-de-Sousa J (2017) Machine learning methods to predict density functional theory B3LYP energies of HOMO and LUMO orbitals. J Chem Inf Model 57(1):11–21
(
10.1021/acs.jcim.6b00340
) / J Chem Inf Model by F Pereira (2017) -
Irwin JJ, Sterling T, Mysinger MM, Bolstad ES, Coleman RG (2012) ZINC: a free tool to discover chemistry for biology. J Chem Inf Model 52(7):1757–1768
(
10.1021/ci3001277
) / J Chem Inf Model by JJ Irwin (2012) -
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(25):8732–8733
(
10.1021/ja902302h
) / J Am Chem Soc by LC Blum (2009) -
Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su SJ, Windus TL et al (1993) General atomic and molecular electronic-structure system. J Comput Chem 14(11):1347–1363
(
10.1002/jcc.540141112
) / J Comput Chem by MW Schmidt (1993) -
Gordon MS, Schmidt MW (2005) Advances in electronic structure theory: GAMESS a decade later. In: Dykstra CE, Frenking G, Kim KS, Scuseria KS (eds) Theory and applications of computational chemistry: the first forty years. Elsevier, Amsterdam, pp 1167–1189
(
10.1016/B978-044451719-7/50084-6
) / Theory and applications of computational chemistry: the first forty years by MS Gordon (2005) -
Becke AD (1993) A new mixing of Hartree–Fock and local density-functional theories. J Chem Phys 98(2):1372–1377
(
10.1063/1.464304
) / J Chem Phys by AD Becke (1993) -
Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 98(7):5648–5652
(
10.1063/1.464913
) / J Chem Phys by AD Becke (1993) - Latino DARS, Aires-de-Sousa J (2017) Geometries and dipole moments calculated by B3LYP/6-31G(d,p) for 10071 organic molecular structures. In: figshare. http://dx.doi.org/10.6084/m9.figshare.5716246
-
Zhang Q, Zheng F, Fartaria R, Latino DARS, Qu X, Campos T, Zhao T, Aires-de-Sousa J (2014) A QSPR approach for the fast estimation of DFT/NBO partial atomic charges. Chemom Intell Lab Syst 134:158–163
(
10.1016/j.chemolab.2014.03.011
) / Chemom Intell Lab Syst by Q Zhang (2014) -
Selzer P, Ertl P (2005) Identification and classification of GPCR ligands using self-organizing neural networks. QSAR Comb Sci 24(2):270–276
(
10.1002/qsar.200420071
) / QSAR Comb Sci by P Selzer (2005) -
Yap CW (2011) PaDEL-descriptor: an open source software to calculate molecular descriptors and fingerprints. J Comput Chem 32(7):1466–1474
(
10.1002/jcc.21707
) / J Comput Chem by CW Yap (2011) - Hall MA, Smith LA (1999) Correlation-based feature selection for machine learning. PhD Diss. The University of Waikato
-
Hall M, Frank E, Holmes G, Pfahringer B, Reutemann P, Witten IH (2009) The WEKA data mining software: an update. SIGKDD Explor Newsl 11(1):10–18
(
10.1145/1656274.1656278
) / SIGKDD Explor Newsl by M Hall (2009) -
Breiman L (2001) Random forests. Mach Learn 45(1):5–32
(
10.1023/A:1010933404324
) / Mach Learn by L Breiman (2001) -
Svetnik V, Liaw A, Tong C, Culberson JC, Sheridan RP, Feuston BP (2003) Random forest: a classification and regression tool for compound classification and QSAR modeling. J Chem Inf Comput Sci 43(6):1947–1958
(
10.1021/ci034160g
) / J Chem Inf Comput Sci by V Svetnik (2003) - R: A language and environment for statistical computing. In: Team RDC (Ed) R Foundation for Statistical Computing. Vienna, Austria; 2014. http://www.R-project.org
- Liaw A, Wiener M (2002) Classification and regression by random forest. R News 2(3):18–22 / R News by A Liaw (2002)
- Cortes C, Vapnik V (1995) Support-vector networks. Mach Learn 20(3):273–297 / Mach Learn by C Cortes (1995)
-
Chang C-C, Lin C-J (2011) Libsvm: a library for support vector machines. ACM Trans Intell Syst Technol.
https://doi.org/10.1145/1961189.1961199
(
10.1145/1961189.1961199
) / ACM Trans Intell Syst Technol by C-C Chang (2011) - Collins CR, Gordon GJ, Anatole von Lilienfeld O, Yaron DJ (2017) Constant size molecular descriptors for use with machine learning. In: eprint arXiv:1701.0
Dates
Type | When |
---|---|
Created | 7 years ago (Aug. 22, 2018, 2:21 a.m.) |
Deposited | 5 years, 11 months ago (Sept. 20, 2019, 6:41 a.m.) |
Indexed | 4 weeks, 1 day ago (Aug. 3, 2025, 6:59 p.m.) |
Issued | 7 years ago (Aug. 22, 2018) |
Published | 7 years ago (Aug. 22, 2018) |
Published Online | 7 years ago (Aug. 22, 2018) |
Published Print | 6 years, 9 months ago (Dec. 1, 2018) |
Funders
1
Fundação para a Ciência e a Tecnologia
10.13039/501100001871
Region: Europe
gov (National government)
Labels
4
- Foundation for Science and Technology
- Portuguese Science and Technology Foundation
- Fundacao para a Ciencia e a Tecnologia
- FCT
Awards
2
- SFRH/BPD/108237/2015
- PEst-OE/QUI/UI0612/2013
@article{Pereira_2018, title={Machine learning for the prediction of molecular dipole moments obtained by density functional theory}, volume={10}, ISSN={1758-2946}, url={http://dx.doi.org/10.1186/s13321-018-0296-5}, DOI={10.1186/s13321-018-0296-5}, number={1}, journal={Journal of Cheminformatics}, publisher={Springer Science and Business Media LLC}, author={Pereira, Florbela and Aires-de-Sousa, João}, year={2018}, month=aug }