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» Reoptimization of MDL Keys for Use in Drug Discovery
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JCISD
2002
93views more  JCISD 2002»
13 years 4 months ago
Reoptimization of MDL Keys for Use in Drug Discovery
Joseph L. Durant, Burton A. Leland, Douglas R. Hen...
BIBE
2006
IEEE
154views Bioinformatics» more  BIBE 2006»
13 years 11 months ago
Determining Molecular Similarity for Drug Discovery using the Wavelet Riemannian Metric
Discerning the similarity between two molecules is a challenging problem in drug discovery as well as in molecular biology. The importance of this problem is due to the fact that ...
Elinor Velasquez, Emmanuel R. Yera, Rahul Singh
TEC
2008
99views more  TEC 2008»
13 years 5 months ago
A Drug Candidate Design Environment Using Evolutionary Computation
Abstract-- This article describes the Candidate Design Environment we developed for efficient identification of promising drug candidates. Developing effective drugs from active mo...
M. Ihsan Ecemis, J. Wikel, C. Bingham, Eric Bonabe...
ASWC
2009
Springer
13 years 6 months ago
Semantic Rules on Drug Discovery Data
Aggregating and presenting a wide variety of information pertinent to the biological and pharmacological effects of chemical compounds will be a critical part of 21st century drug ...
Sashikiran Challa, David J. Wild, Ying Ding, Qian ...
BMCBI
2008
130views more  BMCBI 2008»
13 years 5 months 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...