SOFTWARES
Analyze/StripMinerTM AnalyzeTM is a general purpose data preprocessing and modeling program for the scientific data mining of large databases. AnalyzeTM can be used efficiently and user-friendly with DOS batch (script) files in order to perform functions sequentially.
Supported platforms: Win9x/NT, DOS.For evaluation/scholarly purposes only. All rights reserved by Mark J. Embrechts. Not for commercial/company use. Program can be used only with explicit permission. Please acknowledge AnalyzeTM in publications. AnalyzeTM program comes with documentation, sample data files, and supporting visualization matlab programs. (Download)
RECONTM RECONTM is an algorithm for the rapid reconstruction of molecular charge densities and charge density-based electronic properties of molecules, using atomic charge density fragments precomputed from ab initio wavefunctions. The method is based on Bader's quantum theory of Atoms in Molecules. A library of atomic charge density fragments has been built in a form that allows for the rapid retrieval of the fragments and molecular assembly. The RECON algorithm reads in a molecular database, determines atom types and environments, assigns the closest match from the library of atom types and combines the densities of the atomic fragments to compute a large set of new and traditional QSAR descriptors. QSPR and QSER indices for large pharmaceutical databases or proteins can be computed within seconds. More information, tutorial, manuals, download
MetaNeuralTM MetaNeuralTM is a general purpose backpropagation program, it is simple and easy. Learning to run MetaNeuralTM is a matter of minutes rather than days. MetaNeuralTM has a new GUI and it comes with a nice on-line graphics diagnostic. Supported platforms: Win9x/NT, DOS For evaluation/scholarly purposes only. All rights reserved by Mark J. Embrechts. Not for commercial/company use. Program can be used only with explicit permission. Please acknowledge MetaNeuralTM in publications. (Download)
PESTTM PEST Shape/Property hybrid descriptor technology, developed in DDASSL, allows better representation of the kinds of intermolecular interactions that are dependent on molecular shape. The inclusion of PEST descriptors has been found to significantly improve QSPR models where intermolecular interactions play an important role in the chemical effects being modeled. PEST descriptors are generated using TAE molecular surface representations to define property-encoded boundaries for implementing the Zauhar “Shape Signature” ray-tracing approach to shape/property convolution.
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