Computer-Aided Molecular Design: Approaches and Applications

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Please use this identifier to cite or link to this item: http://hdl.handle.net/1853/31314

Title: Computer-Aided Molecular Design: Approaches and Applications
Author: Visco, Donald P., Jr.
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.
Description: Presented on November 4, 2009, from 4-5 pm in room G011 of the Molecular Science and Engineering Building on the Georgia Tech Campus. Runtime: 59:03 minutes
Type: Lecture
Video
URI: http://hdl.handle.net/1853/31314
Date: 2009-11-04
Contributor: Georgia Institute of Technology. School of Chemical and Biomolecular Engineering
Tennessee Technological University. Dept. of Chemical Engineering
Publisher: Georgia Institute of Technology
Subject: Biomass pretreatment options
CAMD
Computer-aided molecular design
Signature molecular descriptor

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