omation mbers - Society for Laboratory Automation and Screening

TP025
James Dixon
North Carolina State University
Department of Chemistry
Dabney 413
Raleigh, North Carolina 27695-8204
jmdixon2@unity.ncsu.edu
158
Co-Author(s)
Jonathan S. Lindsey
Developing a Versatile Program and Database for use in Laboratory Science (PhotochemCAD)
Laboratory researchers often face the problem of organizing and managing large quantities of experimental
data, as well as comparing their data with literature data. In the photochemical sciences, the core data include
the spectral properties of diverse substances. One wants to know the absorption and emission properties of a
compound, have pointers to the literature, and to be able to perform calculations using such spectral data. We
have developed a software package (PhotochemCAD) that includes a database of spectral data with literature
references for 125 compounds of natural and synthetic origin. Features are available for performing diverse
calculations of interest across the photochemical sciences, including Förster energy transfer, oscillator strength,
multicomponent analysis, blackbody radiator, etc. The program (version 1, 1998) can be downloaded:
http://www.kumc.edu/POL/PAPHome/Vol68/pap68sd1.html
We have been working on developing version 2 of PhotochemCAD. The upgraded version includes features
for spectral manipulation and display, addition of data to the spectral database, calculations related to energy
transfer among pigments, and integrated help features. We also are working to incorporate spectra for additional
compounds to the database. Other features have been incorporated to create a cleaner and more intuitive
interface, and to make the downloading process seamless. This development effort has much in common with
research aimed at creating versatile software programs that address the needs of experimentalists in laboratory
settings. This presentation will provide an overview of the program and the solutions employed in upgrading to the
new version.
TP026
Doug Drake
IDBS
2 Occam Court, Surrey Research Park
Guildford GU2 7QB United Kingdom
ddrake@id-bs.com
Co-Author(s)
Andrew Lemon
Evgueni Kolossov
In Silico Drug Profiling: QSAR Models as Frontline Weapons in the Fight to Find New Drug
Candidates
Traditionally, model building, prediction and virtual screening has been an expert-only field, limiting more general
application of such techniques. Related information and knowledge transfer between therapeutic groups has
been limited and therefore the value of such models has never been fully realized. We present a model building
system to develop and refine QSAR models. Designed to support rapid creation of high quality QSAR models
using a variety of algorithms, the system supports creation, validation, and annotation of models. The models
have application in virtual screening and property prediction of compound libraries, complementing the skills and
knowledge of research scientists in designing new candidates. This platform provides a systematic approach to
drug design providing the ability to build an in silico drug profile for as many relevant, measurable parameter as
required. The system promotes QSAR modeling as a front line tool to aid drug discovery scientists.