Show simple item record

dc.contributor.advisorIntermont, Michele, 1967-
dc.contributor.authorHartman, Jager
dc.descriptioniv, 15 p.en_US
dc.description.abstractThe world of computational drug design has seen tremendous progress in the last 40 years. Most of these methods rely on quantitative techniques through quantitative structure activity relationships. This approach works well though it fails to reflect the qualitative nature of drug design. Here in we investigate the Mapper algorithm for analysis of drug molecules, a recent development in topological data analysis that offers a qualitative view of a data set. The Mapper algorithm is first used to look at drugs with respect to their toxicities via equal length intervals and intervals determined by CLINK (Complete LINKage) clustering. The algorithm is then used to look at the similarity to drug structures compared to some lead compound. The compounds are analyzed with regards to their dissimilarity, or similarity, from this lead structure. The algorithm is able to form clusters of drugs which share common moieties especially in the case of morphine derivatives. Overall the algorithm shows promising results which merit further research.en_US
dc.publisherKalamazoo Collegeen_US
dc.relation.ispartofKalamazoo College Mathematics Senior Individualized Projects Collection
dc.rightsU.S. copyright laws protect this material. Commercial use or distribution of this material is not permitted without prior written permission of the copyright holder.
dc.titleThe Mapper Algorithm for the Qualitative Analysis of Drug Moleculesen_US
KCollege.Access.ContactIf you are not a current Kalamazoo College student, faculty, or staff member, email to request access to this thesis.

Files in this item


This item appears in the following Collection(s)

  • Mathematics Senior Individualized Projects [249]
    This collection includes Senior Individualized Projects (SIP's) completed in the Mathematics Department. Abstracts are generally available to the public, but PDF files are available only to current Kalamazoo College students, faculty, and staff.

Show simple item record