Learn More
Similarity searches based on chemical descriptors have proven extremely useful in aiding large-scale drug screening. Typically an investigator starts with a "probe", a drug-like molecule with an interesting biological activity, and searches a database to find similar compounds. In some projects, however, the only known actives are peptides, and the(More)
We present an application of a novel methodology called Text Influenced Molecular Indexing (TIMI) to mine the information in the scientific literature. TIMI is an extension of two existing methodologies: (1) Latent Semantic Structure Indexing (LaSSI), a method for calculating chemical similarity using two-dimensional topological descriptors, and (2) Latent(More)
The similarity and diversity sampling problems are two challenging optimization tasks that arise in the analysis of chemical databases. As a first step to their solution, we propose an efficient projection/ refinement protocol based on the principal component analysis (PCA) and the truncated-Newton minimization method implemented by our package TNPACK(More)
  • 1