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» A structural keystone for drug design
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JCC
2008
66views more  JCC 2008»
13 years 5 months ago
Multiple field three dimensional quantitative structure-activity relationship (MF-3D-QSAR)
Abstract: A new drug design method, the multiple field three-dimensional quantitative structure
Qishi Du, Ri-Bo Huang, Yu-Tuo Wei, Li-Qin Du, Kuo-...
JCAMD
2010
92views more  JCAMD 2010»
12 years 12 months ago
Ligand docking and binding site analysis with PyMOL and Autodock/Vina
Docking of small molecule compounds into the binding site of a receptor and estimating the binding affinity of the complex is an important part of the structurebased drug design pr...
Daniel Seeliger, Bert L. de Groot
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
BIOCOMP
2006
13 years 6 months ago
Structure-Based Design and Analysis of Cytochrome P450 Inhibitors for the Treatment of Prostate Cancer
- Structure-based drug design approach is used to design and analyze cytochrome P450 inhibitors for the treatment of prostate cancer. The structural efficiency of inhibitors is mea...
Muhittin Emre Ozdemir, I. Halil Kavakli, Metin T&u...