alexa Computer-based de novo design of drug-like molecules.
Infectious Diseases

Infectious Diseases

Journal of Emerging Infectious Diseases

Author(s): Schneider G

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Ever since the first automated de novo design techniques were conceived only 15 years ago, the computer-based design of hit and lead structure candidates has emerged as a complementary approach to high-throughput screening. Although many challenges remain, de novo design supports drug discovery projects by generating novel pharmaceutically active agents with desired properties in a cost- and time-efficient manner. In this review, we outline the various design concepts and highlight current developments in computer-based de novo design.

This article was published in Nat Rev Drug Discov and referenced in Journal of Emerging Infectious Diseases

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