Computer-Aided Molecular Design: Approaches and Applications

Show full item record

Please use this identifier to cite or link to this item:

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
Date: 2009-11-04
Contributor: Georgia Institute of Technology. School of Chemical and Biomolecular Engineering
Tennessee Technological University. Dept. of Chemical Engineering
Relation: School of Chemical and Biomolecular Engineering Seminar Series
Publisher: Georgia Institute of Technology
Subject: Biomass pretreatment options
Computer-aided molecular design
Signature molecular descriptor

All materials in SMARTech are protected under U.S. Copyright Law and all rights are reserved, unless otherwise specifically indicated on or in the materials.

Files in this item

Files Size Format View Description
visco.mp4 179.4Mb MPEG-4 video View/ Open Download Video
visco_streaming.html 917bytes HTML View/ Open Streaming Video

This item appears in the following Collection(s)

Show full item record