SBIR Phase I:Feasibility Study for Cheminformatics Teaching Tools

Mesa Analytics & Computing, Llc, Santa Fe NM

Investigators

Abstract

This Small Business Innovation Research Phase I project addresses the feasibility of designing and building virtual classroom software tools for cheminformatics training in both academic and business settings. Mesa Analytics & Computing, LLC has developed a commercial, integrated suite of the leading edge cheminformatics software tools in the cheminformatics areas mentioned above. However, these tools, containing new and original research by Mesa, are for use in large scale research and industrial applications, where the users already have experience in cheminformatics software. The research goals of this project are to show that virtual classroom software tools will be effective, comprehensive, and low cost products for training in both academic and industry settings. This project will assess the portability and scalability of software tools for interactive distance learning in chemical information topics, such as finding structural commonalities in diverse compound sets, generation and use of structural compound descriptors, similarity searching and clustering, and compound diversity analysis for compound acquisition. The project will produce a report outlining the design of the training software tools, including the graphical user interface and virtual classroom integration, from the underlying research and commercial tools. At present there are no specific software tools for chemical information training in the U.S., though there are several nascent chemometrics and chemical information university departments and curricula. A number of commercial software products used in the pharmaceutical and biotechnology industry are either too expensive or of limited utility for training in either academic or business settings. Converting Mesa's tools into training tools for concept learning will serve the dual purpose in providing cheminformatics training tools for both academia and industry. By employing distance learning through a web delivery system, the training software will provide an effective, low cost solution for academic institutions, whether they are offering a single course to rural students in a remote setting, or an entire program in cheminformatics and a major urban university. In addition, such training tools will be very useful in industry settings with local area networks, where in a multidiscipline setting individuals need to receive training on the concepts employed by industrial chemoinformatics software--an integral part of the drug discovery process for pharmaceutical and biotech industries. Key words: cheminformatics, chemometrics, clustering, compound diversity analysis for compound acquisition, distance learning, similarity searching, structural commonalities in diverse compound sets, structural compound descriptors, virtual classroom. Subtopic: B. Teaching and Learning PROPOSAL NO.: 0339360 PRINCIPAL INVESTIGATOR: MacCuish, Norah INSTITUTION NAME: Mesa Analytics & Computing, LLC TITLE: SBIR Phase I:Feasibility Study for Cheminformatics Teaching Tools NSF RECEIVED DATE: 06/11/2003