Institution: University of New Mexico

The CARLSBAD Database: A Confederated Database of Chemical Bioactivities

May 21, 2013 - Publication
Many bioactivity databases offer information regarding the biological activity of small molecules on protein targets. Information in these databases is often hard to resolve with certaint…

Screen3D: a new high-throughput flexible alignment method

Sep 28, 2011 - Presentation
Among ligand-based virtual screening methods shape-based, ligand-centric approaches have shown promise in pharmaceutical drug design. Numerous comparisons of similarity methods were condu…

Mining promiscuous chemotypes in PubChem

Sep 28, 2011 - Presentation
Promiscuous compounds are associated with frequent hitters in HTS assays. We developed a method for rapid and automatic identification of chemotypes associated with frequent hitters based…
oleg ursu

Chemical Mixture Fingerprints and Applications

Sep 25, 2013 - Presentation
Chemical mixtures have important applications in pharmaceutical, cosmetics, flavor and other industries. Composition and stoichiometry of a mixture are required to have complete and corre…

'Natural' Clustering: An approximate MCES algorithm used on WOMBAT

Sep 16, 2009 - Presentation
We describe a clustering procedure for chemical compounds, which can rapidly be deployed on large compound libraries. The procedure creates initial cluster seeds starting from fingerprint…

PubChem data extraction and integration using Instant JChem

Aug 7, 2008 - Presentation
PubChem is the largest known public repository of biological and chemical data. One of the goals of PubChem is to archive and make the structure-bioactivity data available. The use of var…

Chapter 3.14 Bioactivity Databases

Apr 2, 2007 - Publication
The current drug discovery paradigm allocates a short period of time (3–12 months) for the process of lead identification. Thus, medicinal chemists have a rather short amount of time to…

Model-Free Drug-Likeness from Fragments

Jul 22, 2010 - Publication
Rapid in silico selection of target focused libraries from commercial repositories is an attractive and cost-effective approach when starting new drug discovery projects. If structures of…