Author: Tudor I. Oprea

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…

iPHACE: integrative navigation in pharmacological space

Feb 15, 2010 - Publication
Summary: The increasing availability of experimentally determined binding affinities for drugs on multiple protein targets requires the design of specific mining and visualization tools t…
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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…