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• W97483364 abstract "Aqueous solubility is a key parameter influencing the bioavailability of drugs and drug candidates. In this thesis computational models for the prediction of aqueous drug solubility were explored. High quality experimental solubility data for drugs were generated using a standardised protocol and models were developed using multivariate data analysis tools and calculated molecular descriptors. In addition, structural features associated with either solid-state limited or solvation limited solubility of drugs were identified.Solvation, as represented by the octanol-water partition coefficient (logP), was found to be the dominant factor limiting the solubility of drugs, with solid-state properties being the second most important limiting factor.The relationship between the chemical structure of drugs and the strength of their crystal lattice was studied for a dataset displaying logP-independent solubility. Large, rigid and flat molecules with an extended ring-structure and a large number of conjugated π-bonds were found to be more likely to have their solubility limited by a strong crystal lattice than were small, spherically shaped molecules with flexible side-chains.Finally, the relationship between chemical structure and drug solvation was studied using computer simulated values of the free energy of hydration. Drugs exhibiting poor hydration were found to be large and flexible, to have low polarisability and few hydrogen bond acceptors and donors.The relationship between the structural features of drugs and their aqueous solubility discussed in this thesis provide new rules-of-thumb that could guide decision-making in early drug discovery." @default.
• W97483364 created "2016-06-24" @default.
• W97483364 creator A5003278400 @default.
• W97483364 date "2006-01-01" @default.
• W97483364 modified "2023-09-28" @default.
• W97483364 title "Computational analysis of aqueous drug solubility : influence of the solid state." @default.
• W97483364 cites W112873001 @default.
• W97483364 cites W1496663395 @default.
• W97483364 cites W1498305210 @default.
• W97483364 cites W1501372585 @default.
• W97483364 cites W1522161842 @default.
• W97483364 cites W1562218083 @default.
• W97483364 cites W169410579 @default.
• W97483364 cites W1724192020 @default.
• W97483364 cites W1895993106 @default.
• W97483364 cites W1965167856 @default.
• W97483364 cites W1968808447 @default.
• W97483364 cites W1969707228 @default.
• W97483364 cites W1970126106 @default.
• W97483364 cites W1971133359 @default.
• W97483364 cites W1972156862 @default.
• W97483364 cites W1972327332 @default.
• W97483364 cites W1975293246 @default.
• W97483364 cites W1975498927 @default.
• W97483364 cites W1976499671 @default.
• W97483364 cites W1976766429 @default.
• W97483364 cites W1978233628 @default.
• W97483364 cites W1983938727 @default.
• W97483364 cites W1984687803 @default.
• W97483364 cites W1985764534 @default.
• W97483364 cites W1987323764 @default.
• W97483364 cites W1989995726 @default.
• W97483364 cites W1990161102 @default.
• W97483364 cites W1991407910 @default.
• W97483364 cites W1991894321 @default.
• W97483364 cites W1992428162 @default.
• W97483364 cites W1995341919 @default.
• W97483364 cites W1995430217 @default.
• W97483364 cites W1999711931 @default.
• W97483364 cites W1999793270 @default.
• W97483364 cites W2001708926 @default.
• W97483364 cites W2002864487 @default.
• W97483364 cites W2005055640 @default.
• W97483364 cites W2005685204 @default.
• W97483364 cites W2006116673 @default.
• W97483364 cites W2007697155 @default.
• W97483364 cites W2009638172 @default.
• W97483364 cites W2009943548 @default.
• W97483364 cites W2013894207 @default.
• W97483364 cites W2014123957 @default.
• W97483364 cites W2016352380 @default.
• W97483364 cites W2020116600 @default.
• W97483364 cites W2020375551 @default.
• W97483364 cites W2021215639 @default.
• W97483364 cites W2022806304 @default.
• W97483364 cites W2025948031 @default.
• W97483364 cites W2026358629 @default.
• W97483364 cites W2026785010 @default.
• W97483364 cites W2027264295 @default.
• W97483364 cites W2028226198 @default.
• W97483364 cites W2030587489 @default.
• W97483364 cites W2032258973 @default.
• W97483364 cites W2032353075 @default.
• W97483364 cites W2034562813 @default.
• W97483364 cites W2035753075 @default.
• W97483364 cites W2036291177 @default.
• W97483364 cites W2042338355 @default.
• W97483364 cites W2049196180 @default.
• W97483364 cites W2051381895 @default.
• W97483364 cites W2052723761 @default.
• W97483364 cites W2054860606 @default.
• W97483364 cites W2054912906 @default.
• W97483364 cites W2055800653 @default.
• W97483364 cites W2056593372 @default.
• W97483364 cites W2056995570 @default.
• W97483364 cites W2057003691 @default.
• W97483364 cites W2057448579 @default.
• W97483364 cites W2057748517 @default.
• W97483364 cites W2058504160 @default.
• W97483364 cites W2063346968 @default.
• W97483364 cites W2063559952 @default.
• W97483364 cites W2063577652 @default.
• W97483364 cites W2064028659 @default.
• W97483364 cites W2064960605 @default.
• W97483364 cites W2065088630 @default.
• W97483364 cites W2065717478 @default.
• W97483364 cites W2069156629 @default.
• W97483364 cites W2069506489 @default.
• W97483364 cites W2071158076 @default.
• W97483364 cites W2071180837 @default.
• W97483364 cites W2073503722 @default.
• W97483364 cites W2073887042 @default.
• W97483364 cites W2076498053 @default.
• W97483364 cites W2076577453 @default.
• W97483364 cites W2076590446 @default.
• W97483364 cites W2077484885 @default.
• W97483364 cites W2077973224 @default.
• W97483364 cites W2079086794 @default.
• W97483364 cites W2079790786 @default.
• W97483364 cites W2080242559 @default.

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