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Database preparation Property calculation | ||||
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Database preparation Property calculation | ||||
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Filter is a program for eliminating inappropriate or undesirable compounds from a large set before you begin to use them in modelling studies. Filter attempts to remove all of the compounds you wouldn't want to suggest to a medicinal chemist as a potential hit. Though there are many general principles, this exercise is obviously case dependent, depending on ease of the assay, intended target, personal bias of the modeller & medicinal chemist, strengths of your company, etc. To match this need, Filter comes with a default filter that encapsulates many of the standard filtering principles, such as removal of unstable, reactive and toxic moieties. In addition, Filter allows you to customize the filtering criteria to fit your needs.
Filter's criteria for passing or failing a given molecule fall into three categories: physical properties, atomic & functional-group content, and molecular graph topology. The simple physical properties include molecular weight, topological polar surface area (TPSA), logP, and aqueous solubility. The filters also include absolute and relative content of heteroatoms as well as limits on the number of a very wide variety of functional groups. The graph topology filters address issues concerning the number and size of ring systems, the flexibility of the molecule and the size and shape of non-ring chains.
Filter allows easy tabulation of all of the data it generates in filtering molecules. Filter can be used to generate a tab-separated file for easy import into a spreadsheet. This function will allow the user to combine the values dynamically for a variety of purposes, including, but not limited to, determining which filter values best fit their need.
As a convenience to users, the Filter product comes with a second application, molprop, that simply calculates the logP, logS and PSA of a molecule. Molprop can attach the data to the molecule as SDData (sdf format), as part of the comment (mol2, sdf format), as generic data (oeb format), or simply write it to a log file.
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