The Hidden Component of Size in Two-Dimensional Fragment Descriptors:  Side Effects on Sampling in Bioactive Libraries

• Published in: Journal of medicinal chemistry Vol. 42; no. 15; pp. 2887 - 2900
• Main Authors: Dixon, Steven L, Koehler, Ryan T
• Format: Journal Article
• Language: English
• Published: Washington, DC American Chemical Society 29.07.1999
• Subjects: Biological and medical sciences; Drug Design; General pharmacology; Ligands; Medical sciences; Models, Molecular; Molecular Structure; Pharmaceutical Preparations - chemistry; Pharmacology. Drug treatments; Physicochemical properties. Structure-activity relationships; Structure-Activity Relationship; Subject Headings; Structure activity relation; Similarity; Chemical compound library; Molecular model; Combinatorial chemistry; Error; Two dimensional model; Molecular size; Sampling

We have carried out a number of sampling experiments in libraries of bioactive compounds to illustrate how size biases introduced by two-dimensional (2D) fragment distance functions may provide misleading information about the diversity of compound subsets. The number of different biological targets...