Diversity assessment

Current Opinion in Chemical Biology

Volumn 3, Issue 3, 1999, Pages 342-349

  Mason, Jonathan S ^a   Hermsmeier, Mark A ^a  

^a BRISTOL MYERS SQUIBB   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DRUG;

ALGORITHM; COMPUTER ANALYSIS; DRUG CONFORMATION; DRUG DESIGN; PHARMACOPHORE; REVIEW; STEREOCHEMISTRY;

EID: 0033152866     PISSN: 13675931     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1367-5931(99)80051-9     Document Type: Article

References (50)

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2. University of Texas: Diversesolutions User's Manual Version; Laboratory for Molecular Graphics and Theoretical Modeling; 1998.
3. Pearlman RS, Smith KM: Novel software tools for chemical diversity. Persp Drug Discov Design 1998, 9:339-353. This is a discussion of the DiverseSolutions software approaches and BCUT metrics.
4. Network Science: Novel software tools for addressing chemical diversity on the World Wide Web, URL http://www.netsci.org/Science/Combichem/feature08.html
5. Pearlman RS, Smith KM: Metric validation and the receptor relevant subspace concept. J Chem Inform Comput Sci 1999, 39:28-35. This paper introduces the concept of a receptor-relevant chemistry sub-space of metrics in which actives are clustered, emphasizing the importance of not constraining other metrics.
6. Schnur D: Design and diversity of large combinatorial libraries using cell-based methods. J Chem Inform Comput Sci 1999, 39:36-45. This paper discusses the utility of property-based reagent selection tools, the use of cell-based analyses (DiverseSolutions/BCUTs), and important findings that active molecules cluster in subspaces of higher dimensional diversity (BCUT) chemistry spaces.
7. Menard PR, Mason JS, Morize I, Bauerschmidt S: Chemistry space metrics in diversity analysis, library design, and compound selection. J Chem Inform Comput Sci 1998, 38:1204-1213. The authors describe the use of DiverseSolutions to generate a 'universal' chemistry space and the development of a nonlinear 'binning' method to enable all structures to be included whilst maintaining a reasonable cell distribution. The use of the method to select a diverse subset of combinatorial libraries and comparisons with other methods (two-dimensional fingerprints and three-dimensional multiple pharmacophores) is presented.
8. Pickett SD, Mason JS, McLay IM: Diversity profiling and design using 3D pharmacophores: Pharmacophore-derived queries (PDQ). J Chem Inform Comput Sci 1996, 36:1214-1223.
9. Ashton MJ, Jaye MC, Mason JS: New perspectives in lead generation II: Evaluating molecular diversity. Drug Discov Today 1996, 2:71-78.
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