Publications

Publications
Functional Electrical Stimulation and rehabilitation—an hypothesis
Medical Engineering & Physics

 Rushton D
 Medical Engineering & Physics - vol. 25 75-78 (2003)

Functional Electrical Stimulation (FES), used to mimic a weak or paralysed movement, sometimes is followed by a specific recovery of voluntary power in that movement. The mechanism by which this occurs is unclear, and the presumption has often been that FES may somehow promote adaptive changes in cortical connectivity. However, the unique feature of electrical […]

Publications
Virtual screening in lead discovery: A viewpoint
Molecules

 Oprea TI
 Molecules - vol. 7 51-62 (2002)

Virtual screening (VS) methods have emerged as an adaptive response to massive throughput synthesis and screening technologies. Based on the structure-permeability paradigm, the Lipinski rule of five has become a standard property filtering protocol for VS. Three possible VS scenarios with respect to optimising binding affinity and pharmacokinetic properties are discussed. The parsimony principle for […]

Publications
How to acquire new biological activities in old compounds by computer prediction
Journal of Computer-Aided Molecular Design

 Poroikov VV, Filimonov DA
 Journal of Computer-Aided Molecular Design - vol. 16 819-824 (2002)

Due to the directed way of testing chemical compounds’ in drug research and development many projects fail because serious adverse effects and toxicity are discovered too late, and many existing prospective activities remain unstudied. Evaluation of the general biological potential of molecules is possible using a computer program PASS that predicts more than 780 pharmacological […]

Publications
Virtual screening in lead discovery: A viewpoint
Molecules

 Oprea TI
 Molecules - vol. 7 51-62 (2002)

Virtual screening (VS) methods have emerged as an adaptive response to massive throughput synthesis and screening technologies. Based on the structure-permeability paradigm, the Lipinski rule of five has become a standard property filtering protocol for VS. Three possible VS scenarios with respect to optimising binding affinity and pharmacokinetic properties are discussed. The parsimony principle for […]

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