Computer-Aided Molecular Design: Approaches and Applications
No Thumbnail Available
Author(s)
Visco, Donald P., Jr.
Advisor(s)
Editor(s)
Collections
Supplementary to:
Permanent Link
Abstract
Computer-aided molecular design (CAMD) is a cost-effective technique which allows researchers to
computationally generate molecular structures according to an algorithm and score those structures for
fitness. While CAMD has had notable achievements in the drug design area, it is also used in the
chemical process industry. In this presentation, I will provide background on some of the basic CAMD
techniques and successes. Additionally, I will focus on one such technique using the Signature
molecular descriptor. We will show that Signature possesses desirable features (relative to other
descriptors) which make it well-suited for a CAMD approach. Applications to the design of ICAM-1
inhibitors will be presented as well as other studies using this approach, including solvent design and
ionic liquids as biomass pretreatment options.
Sponsor
Date
2009-11-04
Extent
59:03 minutes
Resource Type
Moving Image
Resource Subtype
Lecture