Computational chemistry, data mining, high-throughput synthesis and screening--informatics and integration in drug discovery.
TL;DR: This technical note will describe one example of these integration efforts aimed at effectively integrating combinatorial chemistry and high-throughput screening in pharmaceutical research.
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Abstract: Drug discovery today includes considerable focus of laboratory automation and other resources on both combinatorial chemistry and high-throughput screening, and computational chemistry has been a part of pharmaceutical research for many years. The real benefit of these technologies is beyond the exploitation of each individually. Only recently have significant efforts focused on effectively integrating these and other discovery disciplines to realize their larger potential. This technical note will describe one example of these integration efforts.
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Synthesis meets theory: Past, present and future of rational chemistry
TL;DR: Theoretical chemistry has been successful in the difficult task of complementing and explaining synthetic results and providing rigorous insights when these are otherwise unattainable by experiment as discussed by the authors, thanks to the evolution of computational resources, platforms and media in the last 40 years, theoretical chemistry has added to the puzzle the final missing tile in the process of rationalizing chemistry.
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