Method and system for planning, performing, and assessing high-throughput screening of multicomponent chemical compositions and solid forms of compounds
First Claim
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1. A method for determining a formulation of a pharmaceutical, comprising the steps of:
- performing high-throughput formulation screening of the pharmaceutical;
computing an optimization algorithm to select a plurality of molecular descriptors and a model accepting the molecular descriptors as parameters to optimize the predictive power of the model;
determining the formulation of the pharmaceutical.
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Abstract
A method and system for planning and assessing the results of high-throughput solid form screening and high-throughput formulation screening are disclosed. Also disclosed are methods and systems for using high-throughput solid form screening and high-throughput formulation screening to select compounds and formulations for further testing, or to prioritize testing.
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Citations
117 Claims
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1. A method for determining a formulation of a pharmaceutical, comprising the steps of:
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performing high-throughput formulation screening of the pharmaceutical;
computing an optimization algorithm to select a plurality of molecular descriptors and a model accepting the molecular descriptors as parameters to optimize the predictive power of the model;
determining the formulation of the pharmaceutical. - View Dependent Claims (3, 5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 70, 71, 72, 73, 74, 75, 76)
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2. A method for generating a plurality of solid forms of a pharmaceutical, comprising the steps of:
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performing high-throughput solid-form screening of the pharmaceutical;
computing an optimization algorithm to select a plurality of molecular descriptors and a model accepting the molecular descriptors as parameters to optimize the predictive power of the model;
determining the formulation of the pharmaceutical. - View Dependent Claims (4, 11)
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42. A method for selecting a compound for further testing, comprising the steps of:
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receiving information of a plurality of compounds;
performing high-throughput solid-form screening of at least one of the plurality of compounds to identify at least one solid-form;
based on the at least one property of each identified solid-form, selecting at least one of the plurality of compounds for further testing. - View Dependent Claims (48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110)
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43. A method for selecting a compound for further testing, comprising the steps of:
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receiving information of a plurality of compounds;
performing high-throughput formulation screening on at least one of the plurality of compounds;
based on at least one tested property, selecting at least one of the plurality of compounds for further testing.
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44. A method for selecting a solid form of a compound for further testing, comprising the steps of:
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receiving information of a compound;
performing high-throughput solid-form screening to identify at least two solid forms of the compound;
based on the results of the high-throughput solid-form screening, selecting a solid form of the compound for further testing.
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45. A method for selecting a formulation of a compound for further testing, comprising the steps of:
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receiving information of a compound;
performing high-throughput formulation screening of the compound;
based on the results of the high-throughput formulation screening, selecting a formulation of the compound for further testing.
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46. A method for determining whether to further test at least one compound, comprising the steps of:
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receiving information of the at least one compound;
performing high-throughput formulation screening of the at least one compound;
based on at least one tested property, determining whether to further test the at least one compound.
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47. A method for determining whether to further test at least one compound, comprising the steps of:
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receiving information of the at least one compound;
performing high-throughput solid-form screening of the at least one compound;
based on at least one tested property, determining whether to further test the at least one compound.
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111. A method for selecting a compound for priority testing, comprising the steps of:
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receiving information of a plurality of compounds;
performing high-throughput solid-form screening of at least one of the plurality of compounds to identify at least one solid-form;
based on the at least one property of each identified solid-form, selecting at least one of the plurality of compounds for further testing.
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112. A method for selecting a compound for priority testing, comprising the steps of:
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receiving information of a plurality of compounds;
performing high-throughput formulation screening on at least one of the plurality of compounds;
based on at least one tested property, selecting at least one of the plurality of compounds for further testing.
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113. A method for selecting a solid form of a compound for priority testing, comprising the steps of:
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receiving information of a compound;
performing high-throughput solid-form screening to identify at least two solid forms of the compound;
based on the results of the high-throughput solid-form screening, selecting a solid form of the compound for further testing.
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114. A method for selecting a formulation of a compound for priority testing, comprising the steps of:
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receiving information of a compound;
performing high-throughput formulation screening of the compound;
based on the results of the high-throughput formulation screening, selecting a formulation of the compound for further testing.
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115. A method for determining whether to priority test at least one compound, comprising the steps of:
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receiving information of the at least one compound;
performing high-throughput formulation screening of the at least one compound;
based on at least one tested property, determining whether to further test the at least one compound.
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116. A method for determining whether to priority test at least one compound, comprising the steps of:
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receiving information of the at least one compound;
performing high-throughput solid-form screening of the at least one compound;
based on at least one tested property, determining whether to further test the at least one compound.
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117. A method for selecting a solid form of a compound for further testing, comprising the steps of:
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receiving information of a compound;
performing high-throughput formulation screening to identify at least two solid forms of the compound;
based on the results of the high-throughput formulation screening, selecting a solid form of the compound for further testing.
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Specification