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» Evolutionary algorithms for automated drug design towards ta...
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GECCO
2008
Springer
128views Optimization» more  GECCO 2008»
13 years 5 months ago
Evolutionary algorithms for automated drug design towards target molecule properties
Johannes W. Kruisselbrink, Thomas Bäck, Adria...
GECCO
2000
Springer
127views Optimization» more  GECCO 2000»
13 years 8 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
COCOON
2003
Springer
13 years 10 months ago
On a Conjecture on Wiener Indices in Combinatorial Chemistry
Drugs and other chemical compounds are often modeled as polygonal shapes, where each vertex represents an atom of the molecule, and covalent bonds between atoms are represented by...
Yih-En Andrew Ban, Sergei Bespamyatnikh, Nabil H. ...