Algorithms Devised and Implemented by
Thomas P. Stockfisch
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Substructure Searching
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extension of unique smiles to handle zeolites cages
core substructure search algorithm and extension to handle zeolite crystals
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decision tree display coordinate calculation that conserves screen real estate
non-linear pls-analog neural net architecture for QSAR
accommodating missing X data for neural nets
accommodating missing Y data for neural nets
sensitivity analysis for neural nets
improved minimizer (weight control) technique for neural nets
automated cost-weighting of predictions among categorical, fingerprint, numeric, missing X, missing Y, and replicated X.
multiple Y RP
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nodes near root apply to all properties
nodes near leaves apply to one property
useful for elucidating drug selectivity
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alternative branching explored
solves exclusive-or problem
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reduction of parameter correlation using penalty function
explicit partial charge assignment of heterocycles using substructure lookup
“implied scale factor” method of force constant scaling
new “distort” method that avoids all close contacts and gives a uniform
and complete sampling of desired bond and angle ranges
robust and efficient torsional barrier geometry optimization
data-base analysis of missing parameters to guide force field research
“grid” computing for sgi's
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keyboard/user activity detection
automatic suspension and swapping from memory whenever user activity detected
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