Chung TDY, Terry DB, Smith LH (2004) In vitro and in vivo assessment of ADME and PK properties during lead selection and lead optimization—guidelines, benchmarks and rules of thumb. In: Markossian S, Grossman A, Brimacombe K, Arkin M, Auld D, Austin C, Baell J, Chung TDY, Coussens NP, Dahlin JL, Devanarayan V, Foley TL, Glicksman M, Haas JV, Hall MD, Hoare S, Inglese J, Iversen PW, Kales SC, Lal-Nag M, Li Z, McGee J, McManus O, Riss T, Saradjian P, Sittampalam GS, Tarselli M, Trask OJ Jr, Wang Y, Weidner JR, Wildey MJ, Wilson K, Xia M, Xu X (eds) Assay guidance manual. Bethesda
Clark DE, Grootenhuis PD (2002) Progress in computational methods for the prediction of ADMET properties. Curr Opin Drug Discov Devel 5(3):382–390
Dearden JC (2007) In silico prediction of ADMET properties: how far have we come? Expert Opin Drug Metab Toxicol 3(5):635–639
Article CAS PubMed Google Scholar
Göller AH, Kuhnke L, Montanari F, Bonin A, Schneckener S, ter Laak A, Wichard J, Lobell M, Hillisch A (2020) Bayer’s in silico ADMET platform: a journey of machine learning over the past two decades. Drug Discov Today 25(9):1702–1709
Göller AH, Kuhnke L, ter Laak A, Meier K, Hillisch A (2022) Machine learning applied to the modeling of pharmacological and ADMET absorption, distribution, metabolism, excretion and toxicity (ADMET) endpoints. In: Heifetz A (ed) Artificial intelligence in drug design. New York, Springer, pp 61–101
Kier LB, Hall LH (2005) The prediction of ADMET properties using structure information representations. Chem Biodivers 2(11):1428–1437
Article CAS PubMed Google Scholar
Lucas AJ, Sproston JL, Barton P, Riley RJ (2019) Estimating human ADME properties, pharmacokinetic parameters and likely clinical dose in drug discovery. Expert Opin Drug Discov 14(12):1313–1327
Article CAS PubMed Google Scholar
Norinder U, Bergstrom CA (2006) Prediction of ADMET properties. ChemMedChem 1(9):920–937
Article CAS PubMed Google Scholar
Oliferenko PV, Oliferenko AA, Poda G, Palyulin VA, Zefirov NS, Katritzky AR (2009) New developments in hydrogen bonding acidity and basicity of small organic molecules for the prediction of physical and ADMET properties: part 2—the universal solvation equation. J Chem Inf Model 49(3):634–646
Article CAS PubMed Google Scholar
Zhou SF, Zhong WZ (2017) Drug design and discovery: principles and applications. Molecules 22(2):279
Article PubMed PubMed Central Google Scholar
Eleftheriadou D, Luette S, Kneuer C (2019) In silico prediction of dermal absorption of pesticides—an evaluation of selected models against results from in vitro testing. SAR QSAR Environ Res 30(8):561–585
Article CAS PubMed Google Scholar
Elliott JR, Compton RG (2022) Modeling transcuticular uptake from particle-based formulations of lipophilic products. ACS Agric Sci Technol 2(3):603–614
Article CAS PubMed PubMed Central Google Scholar
Khayet M, Fernandez V (2012) Estimation of the solubility parameters of model plant surfaces and agrochemicals: a valuable tool for understanding plant surface interactions. Theor Biol Med Model 9:45
Article CAS PubMed PubMed Central Google Scholar
Xiao S, Gong Y, Li Z, Fantke P (2021) Improving pesticide uptake modeling into potatoes: considering tuber growth dynamics. J Agric Food Chem 69(12):3607–3616
Article CAS PubMed Google Scholar
Avdeef A, Fuguet E, Llinàs A, Ràfols C, Bosch E, Völgyi G, Verbić T, Boldyreva E, Takács-Novák K (2016) Equilibrium solubility measurement of ionizable drugs–consensus recommendations for improving data quality. ADMET and DMPK 4(2):117–178
Fink C, Sun DJ, Wagner K, Schneider M, Bauer H, Dolgos H, Mader K, Peters SA (2020) Evaluating the role of solubility in oral absorption of poorly water-soluble drugs using physiologically-based pharmacokinetic modeling. Clin Pharmacol Ther 107(3):650–661
Article CAS PubMed Google Scholar
Llinas A, Avdeef A (2019) Solubility challenge revisited after ten years, with multilab shake-flask data, using tight (SD ∼ 0.17 log) and loose (SD ∼ 0.62 log) test sets. J Chem Inf Model 59(6):3036–3040
Article CAS PubMed Google Scholar
Ono A, Matsumura N, Kimoto T, Akiyama Y, Funaki S, Tamura N, Hayashi S, Kojima Y, Fushimi M, Sudaki H, Aihara R, Haruna Y, Jiko M, Iwasaki M, Fujita T, Sugano K (2019) Harmonizing solubility measurement to lower inter-laboratory variance—progress of consortium of biopharmaceutical tools (CoBiTo) in Japan. ADMET DMPK 7(3):183–195
Article PubMed PubMed Central Google Scholar
Kuramochi H, Kawamoto K (2006) Modification of UNIFAC parameter table revision 5 for representation of aqueous solubility and 1-octanol/water partition coefficient for POPs. Chemosphere 63(4):698–706
Article CAS PubMed Google Scholar
Banerjee S, Howard PH (1988) Improved estimation of solubility and partitioning through correction of UNIFAC-derived activity coefficients. Environ Sci Technol 22(7):839–841
Article CAS PubMed Google Scholar
Arbuckle WB (1986) Using UNIFAC to calculate aqueous solubilities. Environ Sci Technol 20(10):1060–1064
Article CAS PubMed Google Scholar
Ochsner AB, Sokoloski TD (1985) Prediction of solubility in nonideal multicomponent systems using the UNIFAC group contribution model. J Pharm Sci 74(6):634–637
Article CAS PubMed Google Scholar
Banerjee S (1985) Calculation of water solubility of organic compounds with UNIFAC-derived parameters. Environ Sci Technol 19(4):369–370
Article CAS PubMed Google Scholar
Fredenslund A, Jones RL, Prausnitz JM (1975) Group-contribution estimation of activity-coefficients in nonideal liquid-mixtures. Aiche J 21(6):1086–1099
Hildebrand, J. H., Solubility of non-electrolytes. 1936, 2nd ed. Pp. 203. New York: Reinhold Publishing Corp., London: Chapman & Hall, Ltd. 22s. 6d
Hildebrand JH (1949) A critique of the theory of solubility of non-electrolytes. Chem Rev 44(1):37–45
Article CAS PubMed Google Scholar
Hildebrand JH (1950) Factors determining solubility among non-electrolytes. Proc Natl Acad Sci USA 36(1):7–15
Article CAS PubMed PubMed Central Google Scholar
Martin A, Paruta AN, Adjei A (1981) Extended hildebrand solubility approach: methylxanthines in mixed solvents. J Pharm Sci 70(10):1115–1120
Article CAS PubMed Google Scholar
Martin A, Miralles MJ (1982) Extended Hildebrand solubility approach: solubility of tolbutamide, acetohexamide, and sulfisomidine in binary solvent mixtures. J Pharm Sci 71(4):439–442
Article CAS PubMed Google Scholar
Martin A, Wu PL, Adjei A, Lindstrom RE, Elworthy PH (1982) Extended Hildebrand solubility approach and the log linear solubility equation. J Pharm Sci 71(8):849–856
Article CAS PubMed Google Scholar
Bustamante P, Escalera B, Martin A, Selles E (1993) A modification of the extended Hildebrand approach to predict the solubility of structurally related drugs in solvent mixtures. J Pharm Pharmacol 45(4):253–257
Article CAS PubMed Google Scholar
Lin HM, Nash RA (1993) An experimental method for determining the Hildebrand solubility parameter of organic nonelectrolytes. J Pharm Sci 82(10):1018–1026
Article CAS PubMed Google Scholar
Jouyban-Gharamaleki A, Romero S, Bustamante P, Clark BJ (2000) Multiple solubility maxima of oxolinic acid in mixed solvents and a new extension of Hildebrand solubility approach. Chem Pharm Bull (Tokyo) 48(2):175–178
Article CAS PubMed Google Scholar
Wu PL, Beerbower A, Martin A (1982) Extended Hansen approach: calculating partial solubility parameters of solid solutes. J Pharm Sci 71(11):1285–1287
Article CAS PubMed Google Scholar
Barra J, Lescure F, Doelker E, Bustamante P (1997) The expanded Hansen approach to solubility parameters: Paracetamol and citric acid in individual solvents. J Pharm Pharmacol 49(7):644–651
Article CAS PubMed Google Scholar
Hansen CM (2007) Hansen solubility parameters: a user’s handbook. CRC Press
Louwerse MJ, Maldonado A, Rousseau S, Moreau-Masselon C, Roux B, Rothenberg G (2017) Revisiting Hansen solubility parameters by including thermodynamics. ChemPhysChem 18(21):2999–3006
Article CAS PubMed PubMed Central Google Scholar
Famini GR, Headley AD, Wilson L (1994) Using theoretical descriptors in Qsar and Lfer—the role of solute solvent interactions in solubility, acidity and basicity. Abstr Pap Am Chem S 207:96
Abraham MH, Green CE, Acree WE, Hernandez CE, Roy LE (1998) Descriptors for solutes from the solubility of solids: trans-stilbene as an example. J Chem Soc Perk T 2 12:2677–2681
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