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Pannanugget Consulting
Developing and Promoting Chemotypic Methodologies
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Chemotypes
Cyclic systems, ring systems, and functional groups have long played important
roles in chemistry. Formally, they share the interesting commonality of being
the maximal fragments that remain when only those atoms or bonds satisfying a
specified atom or bond property are retained. If the bond property is that of
not being a side-chain bond, the sole remaining fragment of a molecular structure
or of any single component of a salt or mixture is its cyclic system. If the
bond property is that of being a ring bond, the maximal fragments are its ring
systems. If the bond property is that of not being either a CC single or
aromatic bond, the maximal fragments relate to its functional groups.
Chemotypic analysis
While substructure analysis views a molecule as a daunting number of
substructures and similarity analysis views it as a point in
a sparsely populated high-dimentional space, chemotypic analysis views a
molecule as a handful of chemotypes. A number of chemotypic methodologies
related to screening libraries and screening data are beginning to emerge
as a result of this simplicity and interpretability. We expect this trend
to continue and have been developing the Meqi software as a research tool
specifically designed to quickly explore and evaluate chemotypic
methodologies on chemical libraries of any size.
Our Goal and What Is Provided
Pannanugget Consulting was founded on a sense that that the
potential contributions to drug discovery through the use of chemotypic
methodologies were just beginning to be explored and implemented, that
the methodologies and applications lacked a common banner and that the
relevant
terminology was largely in a state of flux. The website being developed
here and tools being provided largely reflect this rather personal and
somewhat inchoate
state of affairs. Hopefully, what is provided will be of some help to
those who research visions might better descry those developments that
will prove most rewarding.
The references webpage provides a list of references that pertain to chemotypes when defined in terms of atom and bond oroperties. These references are more suggestive than exhaustive regarding the possible categories of chemotypes and their possible applications. The Meqi webpage briefly describes the Meqi II software and the various means as freeware and as licensed code by which it is available to potential users. The start-up webpage provides various posters, technical reports, preprogrammed templates, and simple datasets that have been constructed in the course of this work that provide a variety of avenues by which the rather diverse world of chemotypes can be explored. The tutorial webpage is being developed as a more systematic introduction to the Meqi software that is centered around the core functional components that comprise common chemotypic analysis tasks. Last updated December 1, 2008 |