000			02012nam a2200217Ia 4500
008			140223b1999 xxu||||| |||| 00| 0 eng d
020			_a9780387987538 _c0.00
082			_a615.19 _bRAT
245			_aRational Drug Design
260			_aNew York _bSpringer-Verlag _c1999
300			_a206p
500			_aDrug research and discovery are of critical importance in human health care. Computational approaches for drug lead discovery and optimization have proven successful in many recent research programs. These methods have grown in their effectiveness not only because of improved understanding of the basic science - the biological events and molecular interactions that define a target for therapeutic intervention - but also because of advances in algorithms, representations, and mathematical procedures for studying such processes. This volume surveys some of those advances. A broad landscape of high-profile topics in computer-assisted molecular design (CAMD) directed to drug design are included. Subject areas represented in the volume include receptor-based applications such as binding energy approximations, molecular docking, and de novo design; non-receptor-based applications such as molecular similarity; molecular dynamics simulations; solvation and partitioning of a solute between aqueous and nonpolar media; graph theory; non-linear multidimensional optimization, processing of information obtained from simulation studies, global optimization and search strategies, and performance enhancement through parallel computing.
600			_aDrug Design _9105135
700			_aTruhlar, Donald G. _eEditor _9105136
700			_aBlaney, Jeff _eEditor _9105137
700			_aHopfinger, Anthony J. _eEditor _9105138
700			_aHowe, W. Jeffrey _eEditor _9105139
700			_aDammkoehler, Richard A. _eEditor _9105140
942			_2ddc _cLB
995			_aPharmacy Reference _eP0002468 _j615.19 _yP0002468
999			_c16197 _d16197