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BMCBI
2011
13 years 7 months ago
A theoretical entropy score as a single value to express inhibitor selectivity
Background: Designing maximally selective ligands that act on individual targets is the dominant paradigm in drug discovery. Poor selectivity can underlie toxicity and side effect...
Joost C. M. Uitdehaag, Guido J. R. Zaman
BMCBI
2008
130views more  BMCBI 2008»
14 years 18 days ago
FAF-Drugs2: Free ADME/tox filtering tool to assist drug discovery and chemical biology projects
Background: Drug discovery and chemical biology are exceedingly complex and demanding enterprises. In recent years there are been increasing awareness about the importance of pred...
David Lagorce, Olivier Sperandio, Hervé Gal...
BMCBI
2008
118views more  BMCBI 2008»
14 years 18 days ago
DOVIS: an implementation for high-throughput virtual screening using AutoDock
Background: Molecular-docking-based virtual screening is an important tool in drug discovery that is used to significantly reduce the number of possible chemical compounds to be i...
Shuxing Zhang, Kamal Kumar, Xiaohui Jiang, Anders ...
BMCBI
2008
84views more  BMCBI 2008»
14 years 18 days 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
2007
107views more  BMCBI 2007»
14 years 18 days ago
Prediction of potential drug targets based on simple sequence properties
Background: During the past decades, research and development in drug discovery have attracted much attention and efforts. However, only 324 drug targets are known for clinical dr...
Qingliang Li, Luhua Lai
GECCO
2006
Springer
172views Optimization» more  GECCO 2006»
14 years 4 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