Rational Drug Design Book

	Foreword
	Preface
	Important current problems in drug design that may be computationally tractable	1
	New problems that should be addressed in the next ten years	7
	Matching of chemical and biological structures using subgraph and maximal common subgraph isomorphism algorithms	11
	Molecular similarity	39
	Modeling the effect of solvation on structure, reactivity, and partitioning of organic solutes: Utility in drug design	51
	Cell-based methods for sampling in high-dimensional spaces	73
	A preliminary multiobjective analysis of the chemotherapeutic benefits of hairpin-linked polyamides	81
	Using structural information for the creative design of molecules	93
	GrowMol, a de novo computer program, and its application to thermolysin and pepsin: Results of the design and synthesis of a novel inhibitor	103
	Deducing objective site models by mixed integer programming	115
	Molecular dynamics information extraction	127
	Ionic charging free energies using Ewald summation	149
	Genetic function approximation: Evolutionary construction of novel, interpretable, nonlinear models of experimental data	163
	Applications of distributed computing to conformational searches	191