title: The impact of data integrity on decision making in early lead discovery.
abstract: Data driven decision making is a key element of today's pharmaceutical research, including early drug discovery. It comprises questions like which target to pursue, which chemical series to pursue, which compound to make next, or which compound to select for advanced profiling and promotion to pre-clinical development. In the following paper we will exemplify how data integrity, i.e. the context data is generated in and auxiliary information that is provided for individual result records, can influence decision making in early lead discovery programs. In addition we will describe some approaches which we pursue at Boehringer Ingelheim to reduce the risk for getting misguided.
authors.affiliation: Department of Lead Identification and Optimization Support, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Str. 65, 88397, Biberach an der Riss, Germany. bernd.beck@boehringer-ingelheim.com.
authors.forename: Bernd
authors.initials: B
authors.lastname: Beck
authors.affiliation: Department of Lead Identification and Optimization Support, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Str. 65, 88397, Biberach an der Riss, Germany.
authors.forename: Daniel
authors.initials: D
authors.lastname: Seeliger
authors.affiliation: Department of Lead Identification and Optimization Support, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Str. 65, 88397, Biberach an der Riss, Germany.
authors.forename: Jan M
authors.initials: JM
authors.lastname: Kriegl
mesh_terms: D016477:Artifacts; D002626:Chemistry, Pharmaceutical / Q000379:methods / Q000592:standards / Q000706:statistics & numerical data; D003198:Computer Simulation; D000068598:Data Accuracy; D016208:Databases, Factual; D003657:Decision Making; D055808:Drug Discovery; D004345:Drug Industry / Q000379:methods / Q000458:organization & administration / Q000592:standards; D005189:False Positive Reactions; D057166:High-Throughput Screening Assays / Q000379:methods* / Q000592:standards; D020128:Inhibitory Concentration 50; D009682:Magnetic Resonance Spectroscopy; D013058:Mass Spectrometry / Q000592:standards
keywords: Assay interference; Data integrity; Data management; Decision making; False positives; Lead discovery; Reporting; Sample properties; Screening