Joseph J. Biernacki

Tennessee Tech University

CAMD outreach products

This blog is intended to introduce high-school or first year college students to concepts associated with Computer Aided Molecular Design (CAMD) and in particular the use of Quantitative Structure-Activity Relationships (QSAR).  Scientists and engineers are frequently searching for a substance that has a particular property or have a substance that they would like to know a certain property for.  Rather than make a measurement, often times, it might be enough to estimate the property using some form of mathematical model first or to attempt to predict the structure that would produce a desired property.  This approach is usually more cost effective than running experiments.  Once predictions have been made, experiments might be conducted to verify the validity of the projected behavior for targeted substances.  The QSAR is one CAMD strategy that enables this form of advanced computationally aided decision making.

Linear Relationships applet

Mass-Volume Relationships applet

Quantitative Structure Activity Relationships applet

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