Expert Profile
I enjoy using software to support discovery projects, being creative and writing scripts / code, and meeting new challenges.
* 18 years molecular modeling experience
* 7 years industry experience in molecular modeling, cheminformatics, computational chemistry, scripting
* Built and maintain databases of (a) commercially available compounds for screening (b) screened compounds and all associated data and wrote an in-house GUI for them using Pipeline Pilot reporting and ODBC
* Write scripts for internal web pages for a variety of computational functions
* 5 patent applications, 1 granted
* 11 internal publications in 7 years
* 2 compounds in clinicals
* My PhD thesis was an analysis of protein secondary structure using software I co-wrote (in Fortran)
* Prior to going back to college I worked in the computer industry for 6 years
* Equally at home in either Unix/Linux or Windows platforms
Skills:
* Molecular Modeling: structural analysis, analysis of electron density maps, b-factors, and occupancy to determine confidence in coordinates of X-ray structures prior to use in structure based design, minimization, simulated annealing, homology modeling
* Drug Discovery: pharmacophore generation, refinement, and validation, in silico screening, docking and scoring, structure-based and ligand-based drug design, QSAR, categorical models, multi-component models, similarity searching, hit-explosion, scaffold hopping
* Software: Pipeline Pilot, Discovery Studio, Catalyst, InsightII, Maestro, Phase, Glide, Cerius2, Sybyl, GOLD, Gromacs, SigmaPlot, Kinemage
* Teaching: 7 years experience teaching undergrads, 2 grad level courses
* Management experience: 6 years as System Manager, with 2 reports and 4 reports. 1 year as Project Leader, with a team of 10. Leader in various volunteer groups