propertyfilter
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propertyfilter [2012/10/11 22:26] – created rkiss | propertyfilter [2012/11/07 15:51] – rkiss | ||
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With the Property filter, molecules can be filtered out based on their properties, such as Mass, logP, etc. | With the Property filter, molecules can be filtered out based on their properties, such as Mass, logP, etc. | ||
- | 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 ADMET profile. Presence of adequately charged functional groups in the ligand can be critical for high-affinity binding. Careful selection of physicochemical properties is therefore crucial for the identification of hits suitable for further drug development. | + | 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 |
===== When to use ===== | ===== When to use ===== | ||
- | 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 rule-of-five (RO5) (link) violations should be kept at minimum. | + | 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:// |
===== How to use ===== | ===== How to use ===== | ||
- | 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, | + | 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, |
===== List of available properties ===== | ===== List of available properties ===== | ||
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**[[propertiesmcule|mcule properties (Free package)]]** | **[[propertiesmcule|mcule properties (Free package)]]** | ||
- | **[[propertiesmcule|ChemAxon properties (Subscription package)]]** | + | **[[propertieschemaxon|ChemAxon properties (Subscription package)]]** |
===== Results ===== | ===== Results ===== | ||
- | - molecules | + | * Molecules |
- | - all properties included in the Property filter will be displayed in Table view | + | * All properties included in the Property filter will be displayed in List and Table views |
- | - any other properties can be displayed by clicking on the “Change table display options” link | + | * Any other properties can be displayed |
===== Access ===== | ===== Access ===== | ||
- | Mcule properties are provided | + | Mcule properties are provided |