engleski

Rational Approaches to Drug Design

Computers have been used in drug research for many years. Examples of such support include the use of quantum mechanics and molecular mechanics to calculate energies and conformations, of molecular modelling systems for conformational analysis and display of both small molecules and macromolecules, of multivariate statistics for quantitative structure-activity relationships (QSAR) studies, and of substructure and similarity searching to retrieve molecules from databases of 2D chemical structure diagrams. Tremendous developments in software and hardware over the last few years have outlined new and widely used paradigm as rational approaches to drug design. Rational design of drugable (drug-like) molecules represents a core concept for lead identification based on the 3D structure of the target macromolecule, e.g. structure-based drug design (SBDD). Another perception somewhat similar, but still subtly different than the SBDD is encompassed with the computer-aided (or assisted) drug design (CADD), as a more specific term of more general computer-aided molecular design (CAMD), which focuses on compounds with potential therapeutic usefulness. CADD has become a familiar acronym that designates the collection of complex, computer-based methods used to study molecular structures and properties for the purpose of discovering new molecules with beneficial pharmacological characteristics or discovering new uses of already existing molecules. Future opportunities and challenges are under heavy impact from the recent developments in structural biology, genomics and proteomics, in information technology implemented as bioinformatics and cheminformatics, as well as in combinatorial chemistry and high-throughput screening. A powerful new approach emerging in drug discovery combines computational screening of virtual combinatorial libraries against therapeutic target and targeted combinatorial library synthesis including all positive features from both SBDD and combinatorial chemistry. With the widespread recognition that now exists on the cost-effective nature of these rational approaches it is believed that the following years will emphasize their true asset much more profoundly, and will bring substantial enhancements and sophistication to the overall drug discovery portfolios.

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