Edgar Jacoby

TL;DR: How GPCR‐directed drug discovery was initially based on the careful testing of a few specifically made chemical compounds and is today pursued with modern drug discovery approaches, including combinatorial library design, structural biology, molecular informatics, and advanced screening technologies for the identification of new compounds that activate or inhibit GPCRs specifically.

TL;DR: The hope is that chemogenomics will concurrently identify and validate therapeutic targets and detect drug candidates to rapidly and effectively generate new treatments for many human diseases.

TL;DR: Three distinct ways of carrying out fingerprint-based similarity searching when multiple bioactive reference structures are available are reviewed: merging the individual fingerprints into a single combined fingerprint; applying data fusion to the similarity rankings resulting from individual similarity searches; and approximations to substructural analysis.

TL;DR: A detailed comparison of a range of different types of 2D fingerprints when used for similarity-based virtual screening with multiple reference structures and the effectiveness of fingerprints that encode circular substructure descriptors generated using the Morgan algorithm is reported.

TL;DR: In summary, similarity searching based on Unity 2D-fingerprints or Similog keys are found to be equally effective in the identification of molecules binding to the same target as the reference set.