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Computational Drug Design and Small Molecule Library Design Computational Drug Design

Final Paper Computational Drug Design and Small Molecule Library Design Computational Drug Design In the past decade, significant investments in drug development have not translated into a parallel growth in new drugs [1]. Increasing knowledge and understanding of disease have expanded the number of therapeutic protein targets. However, few drug candidates targeting them reach the market as many fail Phase II clinical trials due to insufficient efficacy [2]. Computational drug design has emerged to harness different sources of information to facilitate the development of new drugs that modulate the behavior of therapeutically interesting protein targets. Ligand-based methods use existing knowledge of active compounds against the target to predict new chemical entities that likely possess similar behavior. In contrast, structure-based methods rely on target structural information to determine whether a new compound is likely to bind and interact. Increasingly popular are integrated methods, which combine a target’s ligand information and structural information for the design of new drugs. These different methods are summarized in Figure 1.