Quantifying biogenic bias in screening libraries.
In lead discovery, libraries of 10(6) molecules are screened for biological activity. Given the over 10(60) drug-like molecules thought possible, such screens might never succeed. The fact that they do, even occasionally, implies a biased selection of library molecules. We have developed a method to quantify the bias in screening libraries toward biogenic molecules. With this approach, we consider what is missing from screening libraries and how they can be optimized.
Hert
Jérôme
J
Department of Pharmaceutical Chemistry, University of California, San Francisco, San Francisco, California, USA.
Irwin
John J
JJ
Laggner
Christian
C
Keiser
Michael J
MJ
Shoichet
Brian K
BK
D001688:Biological Products / Q000737:chemistry*; D016208:Databases, Factual; D055808:Drug Discovery / Q000706:statistics & numerical data; D015394:Molecular Structure; D011506:Proteins / Q000737:chemistry*; D015983:Selection Bias; D054852:Small Molecule Libraries / Q000737:chemistry*; D013329:Structure-Activity Relationship
D001688:Biological Products; D011506:Proteins; D054852:Small Molecule Libraries