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CANDC
2005
ACM
11 years 11 months ago
Assessment of chemical libraries for their druggability
High throughput virtual screening is acknowledged as the initial means for identifying hit compounds that will be eventually transformed to leads or drug candidates. To improve qu...
Suzanne W. Sirois, George Hatzakis, Dongqing Wei, ...
OWLED
2007
12 years 1 months ago
Describing Chemical Functional Groups in OWL-DL for the Classification of Chemical Compounds
Functional groups describe the semantics of chemical reactivity in terms of atoms and their connectivity, which exhibit characteristic chemical behavior when present in a compound....
Natalia Villanueva-Rosales, Michel Dumontier
GECCO
2000
Springer
127views Optimization» more  GECCO 2000»
12 years 3 months ago
Evolving Molecules for Drug Design Using Genetic Algorithms via Molecular Trees
We present a new representation for a genetic algorithm to evolve molecular structures representing possible drugs that bind to a given protein target receptor. Our representation...
Gerard Kian-Meng Goh, James A. Foster
RECOMB
2005
Springer
13 years 1 days ago
Decomposition of Overlapping Protein Complexes: A Graph Theoretical Method for Analyzing Static and Dynamic Protein Associations
Background: Most cellular processes are carried out by multi-protein complexes, groups of proteins that bind together to perform a specific task. Some proteins form stable complex...
Elena Zotenko, Katia S. Guimarães, Raja Jot...
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