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…

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…