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» Optimization in Discovery of Compound Granules
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FUIN
2008
54views more  FUIN 2008»
13 years 11 months ago
Optimization in Discovery of Compound Granules
Andrzej Jankowski, James F. Peters, Andrzej Skowro...
BMCBI
2008
84views more  BMCBI 2008»
13 years 11 months ago
poolHiTS: A Shifted Transversal Design based pooling strategy for high-throughput drug screening
Background: A key goal of drug discovery is to increase the throughput of small molecule screens without sacrificing screening accuracy. High-throughput screening (HTS) in drug di...
Raghunandan M. Kainkaryam, Peter J. Woolf
BMCBI
2008
155views more  BMCBI 2008»
13 years 11 months ago
AMMOS: Automated Molecular Mechanics Optimization tool for in silico Screening
Background: Virtual or in silico ligand screening combined with other computational methods is one of the most promising methods to search for new lead compounds, thereby greatly ...
Tania Pencheva, David Lagorce, Ilza Pajeva, Bruno ...
GECCO
2006
Springer
172views Optimization» more  GECCO 2006»
14 years 2 months ago
Multi-objective optimisation of the protein-ligand docking problem in drug discovery
The pharmaceutical industry is facing an ever-increasing demand to discover novel drugs that are more effective and safer than existing ones. The industry faces huge problem in im...
A. Oduguwa, A. Tiwari, S. Fiorentino, R. Roy
JCAMD
2010
82views more  JCAMD 2010»
13 years 9 months ago
Making priors a priority
When we build a predictive model of a drug property we rigorously assess its predictive accuracy, but we are rarely able to address the most important question, “How useful will...
Matthew Segall, Andrew Chadwick