Drugs and Therapies; New Pharmacy Practice Findings from LIMES Described

The news reporters obtained a quote from the research from LIMES, "Hence, the AC concept
plays an important role in compound development. For compound optimization, ligand
efficiency (LE) represents another key concept. LE accounts for the relation between compound
potency and mass. A major goal of lead optimization is to increase potency and also LE. Despite
their high relevance for drug development, the AC and LE concepts have thus far not been
considered in combination. It is currently unknown how compounds forming ACs might be
related in terms of LE. To explore this question, ACs were systematically identified on the basis
of high-confidence activity data and LE values for cliff partners were determined.

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2014 MAY 24 (NewsRx) -- By a News Reporter-Staff News Editor at Obesity, Fitness & Wellness
Week -- Research findings on Drugs and Therapies are discussed in a new report. According to
news reporting originating in Bonn, Germany, by NewsRx journalists, research stated, "Activity
cliffs (ACs) are defined as pairs of structurally similar compounds sharing the same biological
activity but having a large difference in potency. Therefore, ACs are often studied to rationalize
structure-activity relationships (SARs) and aid in lead optimization."

The news reporters obtained a quote from the research from LIMES, "Hence, the AC concept
plays an important role in compound development. For compound optimization, ligand
efficiency (LE) represents another key concept. LE accounts for the relation between compound
potency and mass. A major goal of lead optimization is to increase potency and also LE. Despite
their high relevance for drug development, the AC and LE concepts have thus far not been
considered in combination. It is currently unknown how compounds forming ACs might be
related in terms of LE. To explore this question, ACs were systematically identified on the basis
of high-confidence activity data and LE values for cliff partners were determined. Surprisingly, a
significant increase in LE was generally detected for highly potent cliff partners compared to
their lowly potent counterparts, regardless of the compound classes and their targets. Hence,
ACs reveal chemical modifications that determine SARs and improve LE."

According to the news reporters, the research concluded: "These findings further increase the
attractiveness of AC information for compound optimization and development."

For more information on this research see: Formation of activity cliffs is accompanied by
systematic increases in ligand efficiency from lowly to highly potent compounds. The Aaps
Journal [electronic Resource], 2014;16(2):335-41. The Aaps Journal [electronic Resource] can be
contacted at: Springer, 233 Spring Street, New York, NY 10013, USA.

Our news correspondents report that additional information may be obtained by contacting A.
de la Vega de Leon, Dept. of Life Science Informatics, B-IT, LIMES Program Unit Chemical
Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universitat, Dahlmannstr 2,
53113, Bonn, Germany.
The publisher of the The Aaps Journal [electronic Resource] can be contacted at: Springer, 233
Spring Street, New York, NY 10013, USA.

Keywords for this news article include: Bonn, Europe, Germany, Drugs and Therapies.

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