[
Adamo C, Barone V (1999) The Journal of Chemical Physics 110: 6158—6170.
]Search in Google Scholar
[
Arnott JA, Planey SL (2012) Expert Opinion on Drug Discovery 7: 863—875.
]Search in Google Scholar
[
Avdeef A (1992) Quantitative Structure-Activity Relationships 11: 510—517.
]Search in Google Scholar
[
Avdeef A (1993) Journal of Pharmaceutical Sciences 82: 183—190.
]Search in Google Scholar
[
Bannwarth C, Caldeweyher E, Ehlert S, Hansen A, Pracht P, Seibert J, Spicher S, Grimme S (2020) WIREs Computational Molecular Science 11: e1493.
]Search in Google Scholar
[
Bannwarth C, Ehlert S, Grimme S (2019) Journal of Chemical Theory and Computation 15: 1652—1671.
]Search in Google Scholar
[
Becke AD (1988) Physical Review A 38: 3098—3100.
]Search in Google Scholar
[
Becke AD (1993) The Journal of Chemical Physics 98: 5648—5652.
]Search in Google Scholar
[
Bertrand B, Casini A (2014) Dalton Transactions 43: 4209—4219.
]Search in Google Scholar
[
Cao Y, Charisi A, Cheng L-C, Jiang T, Girke T (2008) Bioinformatics 24: 1733—1734.
]Search in Google Scholar
[
Carrupt P, Testa B, Gaillard P (1997) Computational Approaches to Lipophilicity: Methods and Applications. In Reviews in Computational Chemistry, Volume 11, pp. 241—315.
]Search in Google Scholar
[
Cheng T, Zhao Y, Li X, Lin F, Xu Y, Zhang X, Li Y, Wang R, Lai L (2007) Journal of Chemical Information and Modeling 47: 2140—2148.
]Search in Google Scholar
[
Clark T, Chandrasekhar J, Spitznagel GW, Von P, Schleyer R (1983) Journal of Computational Chemistry 3: 294—301.
]Search in Google Scholar
[
Daina A, Michielin O, Zoete V (2014) Journal of Chemical Information and Modeling 54: 3284—3301.
]Search in Google Scholar
[
Daina A, Michielin O, Zoete V (2017) Scientific Reports 7: 42717.
]Search in Google Scholar
[
Daina A, Zoete V (2016) ChemMedChem 11: 1117—1121.
]Search in Google Scholar
[
Donovan SF, Pescatore MC (2002) Journal of Chromatography A 952: 47—61.
]Search in Google Scholar
[
Egan WJ, Merz KM, Baldwin JJ (2000) Journal of Medicinal Chemistry 43: 3867—3877.
]Search in Google Scholar
[
Ehlert S, Stahn M, Spicher S, Grimme S (2021) Journal of Chemical Theory and Computation 17: 4250—4261.
]Search in Google Scholar
[
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Petersson GA, Nakatsuji H, Li X, Caricato M, Marenich AV, Bloino J, Janesko BG, Gomperts R, Mennucci B, Hratchian HP, Ortiz JV, Izmaylov AF, Sonnenberg JL, Williams-Young D, Ding F, Lipparini F, Egidi F, Goings J, Peng B, Petrone A, Henderson T, Ranasinghe D, Zakrzewski VG, Gao J, Rega N, Zheng G, Liang W, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Throssell K, Montgomery JA, Jr. Peralta JE, Ogliaro F, Bearpark MJ, Heyd JJ, Brothers EN, Kudin KN, Staroverov VN, Keith TA, Kobayashi R, Normand J, Raghavachari K, Rendell AP, Burant JC, Iyengar SS, Tomasi J, Cossi M, Millam JM, Klene M, Adamo C, Cammi R, Ochterski JW, Martin RL, Morokuma K, Farkas O, Foresman JB, Fox DJ (2016) Gaussian Inc Wallingford CT 1: Revision B. 01.
]Search in Google Scholar
[
Ghose AK, Viswanadhan VN, Wendoloski JJ (1999) Journal of Combinatorial Chemistry 1: 55—68.
]Search in Google Scholar
[
Giaginis C, Tsopelas F, Tsantili-Kakoulidou A (2018) The Impact of Lipophilicity in Drug Discovery: Rapid Measurements by Means of Reversed-Phase HPLC. In Rational Drug Design, (Humana New York, NY), pp. 217—228.
]Search in Google Scholar
[
Hay M, Thomas DW, Craighead JL, Economides C, Rosenthal J (2014) Nature Biotechnology 32: 40—51. Hertzberg RP, Pope AJ (2000) Current Opinion in Chemical Biology 4: 445—451.
]Search in Google Scholar
[
Jinsong S, Qifeng J, Xing C, Hao Y, Wang L (2024) Communications Chemistry 7: 20.
]Search in Google Scholar
[
Jorgensen WL (1989) Accounts of Chemical Research 22: 184—189.
]Search in Google Scholar
[
Jorgensen WL, Briggs JM, Contreras MLeonor (1990) The Journal of Physical Chemistry 94: 1683—1686.
]Search in Google Scholar
[
Kaliszan R, Haber P, Bączek T, Siluk D, Valko K (2002) Journal of Chromatography A 965: 117—127.
]Search in Google Scholar
[
Karges J, Giardini MA, Blacque O, Woodworth B, Siqueira-Neto JL, Cohen SM (2023) Chemical Science 14: 711—720.
]Search in Google Scholar
[
Kastl A, Wilbuer A, Merkel AL, Feng L, Di Fazio P, Ocker M, Meggers E (2012) Chemical Communications 48: 1863—1865.
]Search in Google Scholar
[
Kim S, Chen J, Cheng T, Gindulyte A, He J, He S, Li Q, Shoemaker BA, Thiessen PA, Yu B, Zaslavsky L, Zhang J, Bolton EE (2019) Nucleic Acids Research 47: D1102—D1109.
]Search in Google Scholar
[
Kim S, Chen J, Cheng T, Gindulyte A, He J, He S, Li Q, Shoemaker BA, Thiessen PA, Yu B, Zaslavsky L, Zhang J, Bolton EE (2021) Nucleic Acids Research 49: D1388—D1395.
]Search in Google Scholar
[
Klopman G, Li J-Y, Wang S, Dimayuga M (1994) Journal of Chemical Information and Computer Sciences 34: 752—781.
]Search in Google Scholar
[
Krishnan R, Binkley JS, Seeger R, Pople JA (1980) The Journal of Chemical Physics 72: 650—654.
]Search in Google Scholar
[
Langenaeker W, Gert T, Winter DH (2010) Silicos-it. Lee C, Yang W, Parr RG (1988) Physical Review B 37: 785—789.
]Search in Google Scholar
[
Lipinski CA, Lombardo F, Dominy BW, Feeney PJ (2001) Advanced Drug Delivery Reviews 46: 3—26.
]Search in Google Scholar
[
Mannhold R, Poda GI, Ostermann C, Tetko IV (2009) Journal of Pharmaceutical Sciences 98: 861—893.
]Search in Google Scholar
[
Marenich AV, Cramer CJ, Truhlar DG (2009) The Journal of Physical Chemistry B 113: 6378—6396.
]Search in Google Scholar
[
MarvinSketch was used for drawing displaying and characterizing chemical structures and reactions; Marvin 17.21.0; Chemaxon (2020).
]Search in Google Scholar
[
McLean AD, Chandler GS (1980) The Journal of Chemical Physics 72: 5639—5648.
]Search in Google Scholar
[
Meylan WM, Howard PH (1995) Journal of Pharmaceutical Sciences 84: 83—92.
]Search in Google Scholar
[
Meylan WM, Howard PH (2000) Perspectives in Drug Discovery and Design 19: 67—84.
]Search in Google Scholar
[
Michalík M, Lukeš V (2016) Acta Chimica Slovaca 9: 89—94.
]Search in Google Scholar
[
Miertuš S, Scrocco E, Tomasi J (1981) Chemical Physics 55: 117—129.
]Search in Google Scholar
[
Miertuš S, Tomasi J (1982) Chemical Physics 65: 239—245.
]Search in Google Scholar
[
Moriguchi I, Hirono S, Liu Q, Nakagome I, Matsushita Y (1992) Chemical and Pharmaceutical Bulletin 40: 127—130.
]Search in Google Scholar
[
Moriguchi I, Hirono S, Nakagome I, Hirano H (1994) Chemical and Pharmaceutical Bulletin 42: 976—978.
]Search in Google Scholar
[
Muegge I, Heald SL, Brittelli D (2001) Journal of Medicinal Chemistry 44: 1841—1846.
]Search in Google Scholar
[
Nedyalkova MA, Madurga S, Tobiszewski M, Simeonov V (2019) Journal of Chemical Information and Modeling 59: 2257—2263.
]Search in Google Scholar
[
O’Boyle NM, Banck M, James CA, Morley C, Vandermeersch T, Hutchison GR (2011) Journal of Cheminformatics 3: 33.
]Search in Google Scholar
[
OECD 107 Method (1995) OECD guideline for the testing of chemicals adopted by the Council on 27th July 1995 Partition Coefficient (n-octanol/water): Shake Flask Method.
]Search in Google Scholar
[
Pages BJ, Ang DL, Wright EP, Aldrich-Wright JR (2015) Dalton Transactions 44: 3505—3526.
]Search in Google Scholar
[
Pascual‐ahuir JL, Silla E, Tuńon I (1994) Journal of Computational Chemistry 15: 1127—1138.
]Search in Google Scholar
[
Perdew JP, Burke K, Ernzerhof M (1996) Physical Review Letters 77: 3865—3868.
]Search in Google Scholar
[
Perdew JP, Burke K, Ernzerhof M (1997) Physical Review Letters 78: 1396—1396.
]Search in Google Scholar
[
Petersson GA, Al-Laham MA (1991) The Journal of Chemical Physics 94: 6081—6090.
]Search in Google Scholar
[
Petersson GA, Bennett A, Tensfeldt TG, Al-Laham MA, Shirley WA, Mantzaris J (1988) The Journal of Chemical Physics 89: 2193—2218.
]Search in Google Scholar
[
Rassolov VA, Pople JA, Ratner MA, Windus TL (1998) The Journal of Chemical Physics 109: 1223—1229.
]Search in Google Scholar
[
Rassolov VA, Ratner MA, Pople JA, Redfern PC, Curtiss LA (2001) Journal of Computational Chemistry 22: 976—984.
]Search in Google Scholar
[
Thompson MA (2004) Molecular Docking Using ArgusLab, an Efficient Shape-Based Search Algorithm and the a Score Scoring Function (Philadelphia).
]Search in Google Scholar
[
US EPA (1996) EPA Product properties test guideline. OPPTS 830.7550 Partition coefficient (n-octanol/H2O), shake flask method.
]Search in Google Scholar
[
Vosko SH, Wilk L, Nusair M (1980) Canadian Journal of Physics 58: 1200—1211.
]Search in Google Scholar
[
Wang R, Fu Y, Lai L (1997) Journal of Chemical Information and Computer Sciences 37: 615—621.
]Search in Google Scholar
[
Wildman SA, Crippen GM (1999) Journal of Chemical Information and Computer Sciences 39: 868—873.
]Search in Google Scholar
[
Zhao Y, Truhlar DG (2008) Theoretical Chemistry Accounts 120: 215—241.
]Search in Google Scholar
