Chemical information management in drug discovery: Optimizing the computational and combinatorial chemistry interfaces

Journal of Molecular Graphics and Modelling

Volumn 18, Issue 4-5, 2000, Pages 512-524

  Oprea, Tudor I ^a   Gottfries, Johan ^a   Sherbukhin, Vladimir ^a   Svensson, Peder ^a   Kühler, Thomas C ^a,b  

^a ASTRAZENECA R AND D   (Sweden)

^b ASTRAZENECA   (United Kingdom)

Author keywords

Chemical filters; Combinatorial library design; Diversity; Drug like; Interactive visualization; Property filters; Property based compound selection; Scoring functions

Indexed keywords

VIRTUAL LIBRARY CONSTRUCTION; CHEMICAL INFORMATION MANAGEMENT; DRUG DISCOVERY;

DRUG DOSAGE; FILTRATION; METABOLISM; MOLECULAR GRAPHICS; PHARMACODYNAMICS; PHARMACOKINETICS; COMBINATORIAL MATHEMATICS; COMPUTER SYSTEMS PROGRAMMING; DRUG PRODUCTS; MANAGEMENT INFORMATION SYSTEMS; OPTIMIZATION;

DRUG THERAPY; MOLECULAR DYNAMICS;

ADRENALIN; ERYTHROMYCIN; NORADRENALIN; REAGENT;

ALGORITHM; ALKYLATION; ARTICLE; BIOFILTRATION; COMBINATORIAL CHEMISTRY; DRUG DISPOSITION; DRUG EFFICACY; DRUG IDENTIFICATION; DRUG MECHANISM; DRUG METABOLISM; INFORMATION SYSTEM; PRIORITY JOURNAL; SCORING SYSTEM; STRUCTURE ACTIVITY RELATION; SYNTHESIS;

COMBINATORIAL CHEMISTRY TECHNIQUES; COMPUTER GRAPHICS; DRUG DESIGN; INDICATORS AND REAGENTS; INFORMATION SYSTEMS; MODELS, CHEMICAL; STRUCTURE-ACTIVITY RELATIONSHIP; USER-COMPUTER INTERFACE;

EID: 0034351503     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(00)00066-8     Document Type: Article

References (85)

1. Measuring diversity: Experimental sedisn of cominatorial libraries for drug discovery
2. Identification of biological activity profiles using substructural analysis and genetic algorithms
3. Chemistry space metrics in diversity analysis, library design, and compound selection
4. Recent advances in solid-phase synthesis, informatics, and high-throughput screening suggest combinatorial chemistry is coming of age
5. LASSOO: A generalized directed diversity approach to the design and enrichment of chemical libraries
6. Historical overview of the developing field of molecular diversity
7. Chemical and biological approaches to molecular diversity: Applications to drug discovery
8. Quantifying diversity
9. Combinatorial chemistry and molecular diversity: An overview
10. Penalty-biased diversity: Design of diverse, druglike libraries
11. Evaluation of reagent-based and product-based strategies in the design of combinatorial library subsets
12. Identifying novel leads using combinatorial libraries: Issues and successes
13. The measurement of molecular diversity by receptor site interaction simulation
14. Molecular recognition of protein-ligand complexes: Application to drug design
15. Biosynthesis of peptidoglycan: Points of attack by wall inhibitors
16. Rational selections from virtual libraries
17. Dynamic cominatorial chemistry and virtual combinatorial libraries
18. Molecular diversity and its analysis
19. Early integration of ADME/Tox parameters into the design process of combinatorial libraries
20. Implementation of a system for reagent selection and library enumeration, profiling, and design
21. Approaches to virtual design
22. Computer representation and manipulation of combinatorial libraries
23. Leveraging hts results to improve compound selection strategies
24. Development of bioactivity profiles for use in compound selection
25. Reaction information requirements for the synthetic chemist
26. Reagent selector: A new tool for high througput synthesis
27. Similarity searching in REACCS: A new tool for the synthetic chemist
28. Experimental design in synthesis planning and structure-property correlations: Experimental design
29. Strategy-level separations in organic synthesis: From planning to practice
30. MCR.XXIII. The highly variable multidisciplinary preparative and theoretical possibilities of the Ugi multicomponent reactions in the past, now, and in the future
31. Organic synthesis planning: Some hints from similarity
32. Computer-assisted planning of organic synthases: The second generation of programs
33. Reactive compounds and in vitro false positives in HTS
34. Property distribution of drug-related chemical databases
35. High-throughput "virtual" chemistry
36. Enhancing the hit-to-lead properties of lead optimization libraries
37. The design of leadlike combinatorial libraries
38. Statistical molecular design of building blocks for combinatorial chemistry
39. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Adv
40. A scoring scheme for discriminating between drugs and nondrugs
41. Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?
42. Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics
43. Software for chemical diversity in the context of accelerated drug discovery
44. Metric validation and the receptor-relevant subspace concept
45. Novel metrics and validation of metrics for chemical diversity
46. Novel software tools for chemical diversity
47. Chemistry space metrics in diversity analysis, library design, and compound selection
48. Definitions of "dissimilarity" for dissimilarity-based compound selection
49. Dynamic queries for information exploration: An implementation and evaluation
50. Visual information seeking: Tight coupling of dynamic query filters with Starfield displays
51. Peripheral and vascular effects of noradrenaline, isopropylnoradrenaline, and dopamine
52. Designing large "smart" combinatorial libraries: Activity based validations of diversity hypotheses
53. An ab initio study of the trimethylamine-formic acid and the trimethylammonium ion-formate anion complexes, their monohydrates, and continuum solvation
54. Comparison of algorithms for dissimilarity-based compound selection
55. Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection
56. Clustering of chemical structure databases for compound selection
57. Some guidelines for constructing exact D-optimal designs on convex design spaces
58. New chemical descriptors relevant for the design of biologically active peptides: A multivariate characterization of 87 amino acids
59. A new set of principal properties for heteroaromatics obtained by GRID
60. Recursive partitioning analysis of a large structure-activity dataset using three-dimensional descriptors
61. Computational methods in molecular diversity and combinatorial chemistry
62. Chemical similarity searching
63. Design and diversity analysis of large combinatorial libraries using cell-based methods
64. Targeted molecular diversity in drug discovery: Integration of structure-based design and combinatorial chemistry
65. Chemography: The art of navigating in chemical space