Shaping a screening file for maximal lead discovery efficiency and effectiveness: elimination of molecular redundancy.
High Throughput Screening (HTS) is a successful strategy for finding hits and leads that have the opportunity to be converted into drugs. In this paper we highlight novel computational methods used to select compounds to build a new screening file at Pfizer and the analytical methods we used to assess their quality. We also introduce the novel concept of molecular redundancy to help decide on the density of compounds required in any region of chemical space in order to be confident of running successful HTS campaigns.
Pfizer Worldwide Research and Development, Groton, Connecticut, USA.
Gregory A
GA
Bakken
Andrew S
AS
Bell
Markus
M
Boehm
Jeremy R
JR
Everett
Rosalia
R
Gonzales
David
D
Hepworth
Jacquelyn L
JL
Klug-McLeod
Jeremy
J
Lanfear
Jens
J
Loesel
John
J
Mathias
Terence P
TP
Wood
D000465:Algorithms; D003198:Computer Simulation; D015195:Drug Design; D055808:Drug Discovery; D008958:Models, Molecular; D011336:Probability; D021281:Quantitative Structure-Activity Relationship; D054852:Small Molecule Libraries / Q000737:chemistry*
D054852:Small Molecule Libraries