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Dr. Rahul Singh has received the prestigious NSF CAREER grant for his
research. The CAREER is the NSF's most prestigious award for junior
faculty members. Established in 1995, the CAREER program aims at
recognizing and supporting the early career-development activities of
those teacher-scholars who are most likely to become the academic
leaders of the 21st century. An abstract of the grant follows:
Title: Designing Systems for Molecular Query-Retrieval and Molecular
Informatics
Summary
The ability to manage and efficaciously reason with molecular structural
information has enormous impact both for bio-chemical research as well
as for the discovery of new and more efficacious therapeutics. The
advent of technologies like NMR, Crystallography, and Combinatorial
Chemistry, allow us today to generate unprecedented amounts of
information at the molecular structural level. However, the capacity to
generate molecular structural data far exceeds our ability to
effectively manage, query, and assimilate it at the state-of-the-art.
From a computer science perspective, molecules are complex,
multidimensional entities which present critical challenges for
effective and efficient design of representation, retrieval, modeling,
and interaction techniques.
In this context, this research focuses on three challenges:
(1) Designing techniques for representation and similarity-based matching of
molecules,
(2) Development of indexing strategies for molecular query-retrieval,
and
(3) Designing knowledge environments for discovery of therapeutics. The
specific research innovations include design of standard coordinate
systems to represent highly complex molecular surfaces, developing
efficient information matching and retrieval techniques for comparing
molecules, and design of integrated information management of molecular
structures and biological properties including the development of
user-data interaction techniques and algorithms for context supportive
access to meta-knowledge.
Techniques and systems developed as part of this research will allow
fundamental advancements in management,
exploration, analysis, and reasoning with molecular information. This
has the potential to introduce ground breaking advancements in areas
like drug/therapeutics discovery and thus is critical to the society at
large.
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