ADAPT
Description:ADAPT (Automated Data Analysis using Pattern Recognition Toolkit) is a software system designed to allow the user to develop structure-activity relationships (SARs) or structure-property relationships (SPRs). ADAPT provides facilities for graphical entry and storage of molecular structures and their associated data, generation of 3-D molecular models, molecular descriptor calculation and analysis of the descriptors using multivariate statistical, pattern recognition, or neural network methods to build predictive equations. In addition, it can import structures as molfiles and 3-D coordinates. ADAPT has a large selection of molecular descriptor generation routines (topological, geometrical, electronic and physicochemical) and the ability to generate hybrid descriptions that combine features. Statistical approaches supported include multiple linear regression, clustering, discriminant analysis and neural networks. ADAPT runs on Sun workstations under the UNIX operating system. License fee: Call
Contact:
- Peter Jurs
152 Davey Laboratory
Chemistry Department
Pennsylvania State University
University Park, PA 16802 USA
Phone: 814-865-3739
Fax: 814-865-3314
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