propertyfilter
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- | ====== Property filter ====== | ||
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- | With the Property filter, molecules can be filtered out based on their properties, such as Mass, logP, etc. | ||
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- | Physicochemical properties critically affect pharmacokinetic and pharmacodynamic properties of ligands. For example, high logP (> 5) and molecular weight (> 500 g/mol) are typically associated with unsuitable [[http:// | ||
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- | ===== When to use ===== | ||
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- | It is recommended to use the Property filter in each screening workflow to narrow down the search space for the most relevant molecules. For general small-molecule drug discovery projects where the goal is to develop an orally active agent, the number of [[http:// | ||
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- | ===== How to use ===== | ||
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- | It is recommended to adjust the Property filter to the actual project. For example boundaries might be defined based on the properties of known reference ligands acting on the target. If all reference ligands contain an H-bond donor functionality, | ||
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- | ===== List of available properties ===== | ||
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- | **[[propertiesmcule|mcule properties (Free package)]]** | ||
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- | **[[propertieschemaxon|ChemAxon properties (Subscription package)]]** | ||
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- | ===== Results ===== | ||
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- | * molecules satisfying search criteria | ||
- | * all properties included in the Property filter will be displayed in Table view | ||
- | * any other properties can be displayed by clicking on the “Change table display options” link | ||
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- | ===== Access ===== | ||
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- | Mcule properties are provided for free. Precalculated ChemAxon properties with default parameters can be accessed by subscribing to the ChemAxon Property package (Access package option). | ||