Benchmarking Ligand-Based Virtual High-Throughput Screening with the PubChem Database

Benchmarking Ligand-Based Virtual High-Throughput Screening with the PubChem Database

With the rapidly increasing availability of High-Throughput Screening (HTS) data in the public domain, such as the PubChem database, methods for ligand-based computer-aided drug discovery (LB-CADD) have the potential to accelerate and reduce the cost of probe development and drug discovery efforts i...

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Bibliographic Details
Main Authors: Mariusz Butkiewicz, Edward W. Lowe, Ralf Mueller, Jeffrey L. Mendenhall, Pedro L. Teixeira, C. David Weaver, Jens Meiler
Format: Article
Language:English
Published: MDPI AG 2013-01-01
Series:Molecules
Subjects:
virtual screening
machine learning
quantitative structure-activity relations (QSAR)
high-throughput screening (HTS)
cheminformatics
PubChem
BCL
Online Access:http://www.mdpi.com/1420-3049/18/1/735

Internet

http://www.mdpi.com/1420-3049/18/1/735

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