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Libraries combinatorial

Besides specifications on atoms, bonds, branches, and ring closure, SLN additionally provides information on attributes of atoms and bonds, such as charge or stereochemistry. These are also indicated in square [ ] or angle < > brackets behind the entity e.g., trans-butane CH3CH=[s=t]CHCH3). Furthermore, macro atoms allow the shorthand specification of groups of atoms such as amino adds, e.g., Ala, Protein2, etc. A detailed description of these specifications and also specifications for 2D substructure queries or combinatorial libraries can be found in the literature [26]. [Pg.29]

R.A. Lewis, S.D. Pickett, D.E. Qark. Computer-aided molecular diversity analysis and combinatorial library design, in Reviews in Computational Chemistry, Vol. 16, K.B. Opkowitz, D.B. Boyd (Eds.). Wiley-VCH, New York. 2000. pp. 8-51. [Pg.164]

Large chemical databases, combinatorial libraries, and data warehouses have become indispensable tools in modem chemical research. Accordingly, stmctural information must be stored in these databases and searched in an appropriate manner. [Pg.291]

It is remarkable that only two descriptors were needed in this method. However, this equation is mostly only of historical interest as it is of little use in modem dmg and combinatorial library design because it requires a knowledge of the compound s experimental melting point which is not available for virtual compounds. Several methods exist for estimating log P [1-14], but only a few inroads have been made into the estimation of melting points. The melting point is a key index of the cohesive interactions in the solid and is still difficult to estimate. [Pg.496]

Fast and accurate predictions of H NMR chemical shifts of organic compounds arc of great intcrc.st for automatic stnicturc elucidation, for the analysi.s of combinatorial libraries, and, of course, for assisting experimental chemists in the structural characterization of small data sets of compounds. [Pg.524]

Substructure searches provide another method of searching for available starting materials. They arc used primarily for planning the synthesis of combinatorial libraries. After the target compound has been dissected into a set of suitable precursors, substructure searches can provide for each of them a series of representatives of a certain class of compounds, Siibsti ucturc searches enable the user to specify attributes such as open sites or atom lists at certain positions of the structure. Figure 10.3-38 shows the possible specification elements for the query in a substructure search. [Pg.581]

With these massive amounts of data produced in HTS for combinatorial libraries, tools become necessary to make it possible to navigate through these data and to extract the necessary information, to search - as is said quite often -for a needle in a haystack. [Pg.603]

HTS data as well as virtual screening can guide and direct the design of combinatorial libraries. A genetic algorithm (GA) can be applied to the generation of combinatorial libraries [18. The number of compounds accessible by combinatorial synthesis often exceeds the number of compounds which can be syiithcsii ed... [Pg.604]

The term enumeration when applied to a combinatorial library refers to the process by which the cormection tables for the product structures in a real or virtual library are produced. It should be noted that a single compound can be considered as a library of one and so enumeration can equally well be applied in this case. However, whereas it is considered reasonable for a chemist to draw the structure of a single compoimd manually (which may have taken days, if not months or years, to synthesise), it is clearly not practical to do so even for small combinatorial libraries. Hence the need for automated tools to perform this procedure. [Pg.731]

Drewry D H and S S Young 1999. Approaches to the Design of Combinatorial Libraries. Chemometrics in Intelligent Laboratory Systems 48 1-20. [Pg.735]

J, P Willett and J Bradshaw 1997. The Effectiveness of Reactant Pools for Generating turally Diverse Combinatorial Libraries. Journal of Chemical Information and Computer Science 11-740. [Pg.738]

P Willett, J Bradshaw and D V S Green 1999. Selecting Combinatorial Libraries to Optimize rsity and Physical Properties. Journal of Chemical Information and Computer Science 39 169-177. 1 and A W R Payne 1995. A Genetic Algorithm for the Automated Generation of Molecules in Constraints. Journal of Computer-Aided Molecular Design 9 181-202. [Pg.738]

M, J P Bielawski, J C Hempel and M Waldman 1996. Optimisation and Visualisation of ecular Diversity of Combinatorial Libraries. Molecular Diversity 2 64-74. [Pg.738]

E J, J M Blaney, M A Siani, D C Spellmeyer, A K Wong and W H Moos 1995. Measuring fersity Experimental Design of Combinatorial Libraries for Drug Discovery. Journal of dicinal Chemistry 38 1431-1436. [Pg.740]

Teague S J, A M Davis, P D Leeson and T Oprea 1999. The Design qj Leadlike Combinatorial Librarie Angewandte Chemie International Edition in English 38 3743-3748. [Pg.741]

MA Gallop, RW Baii et, WJ Dower, SPA Fodor, EM Gordon. Applications of combinatorial technologies to drug discovery. 1. Background and peptide combinatorial libraries. J Med Chem 37 1233-1251, 1994. [Pg.368]

RP Sheridan, SK Kearsley. Using a genetic algorithm to suggest combinatorial libraries. J Chem Inf Comput Sci 35 310-320, 1995. [Pg.368]

W Zheng, SI Cho, A Tropsha. Rational combinatorial library design 1. Focus-2D A new approach to the design of targeted combinatorial chemical libraries. J Chem Inf Comput Sci 38 251-258, 1998. [Pg.368]

Q Zheng, DJ Kyle. Computational screening of combinatorial libraries. Bioorg Med Chem 4(5) 631-638, 1996. [Pg.368]

RD Brown, YC Martin. Designing combinatorial library mixtures using a genetic algorithm. I Med Chem 40(15) 2304-2313, 1997. [Pg.368]

Experimental design of combinatorial libraries for drug discovery. J Med Chem 38(9) 1431-1436, 1995. [Pg.369]

A Polmski, RD Eemstem, S Shi, A Kuki. LiBrain Software for automated design of exploratory and targeted combinatorial libraries. In IM Chaiken, KD Janda, eds. Molecular Diversity and Combinatorial Chemistry Libraries and Drug Discovery. ACS Conf Proc Ser. Washington, DC Am Chem Soc, 1996, pp 219-232. [Pg.369]

AC Good, R Lewis. New methodology for profiling combinatorial libraries and screening sets Cleaning up the design process with HARPick. I Med Chem 40 3926-3936, 1997. [Pg.369]

VI Gillet, P Willett, I Bradshaw. The effectiveness of reactant pools for generating structurally-diverse combinatorial libraries. I Chem Inf Comput Sci 37 731-740, 1997. [Pg.369]


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Acceleration of combinatorial library design and development stages

Amides, solution-phase combinatorial libraries

Amines, solution-phase combinatorial libraries

Analysis of combinatorial libraries

Analytical characterization of combinatorial libraries

Antibody Combinatorial Library

Applications of combinatorial libraries

Applying Existing ADME Models to Combinatorial Library Design

Arrays libraries Focused, combinatorial

Automation combinatorial library synthesis

Benzimidazoles combinatorial library

Benzodiazepine, combinatorial library

Biaryls, solution-phase combinatorial libraries

Biological space combinatorial libraries

Biosynthetic combinatorial libraries peptide

Biosynthetic combinatorial libraries system

CLERY (combinatorial libraries enhanced

Catalytic combinatorial libraries

Catalytic combinatorial libraries enantioselective

Catalytic combinatorial libraries ligand

Catalytic combinatorial libraries substrates

Characterization of combinatorial libraries

Chemical space combinatorial libraries

Cherry picking, combinatorial libraries

Chiral combinatorial library

Chromatographic separation with combinatorial libraries

Combinatorial Chemistry with Natural Product-Like Libraries

Combinatorial Libraries of Selectors for HPLC

Combinatorial RNA libraries

Combinatorial Thin Film Libraries

Combinatorial biosynthesis libraries

Combinatorial catalysis library generation

Combinatorial chemical libraries

Combinatorial chemical libraries activity range

Combinatorial chemistry - molecular libraries

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Combinatorial chemistry encoded libraries

Combinatorial chemistry heterocyclic library synthesis,

Combinatorial chemistry libraries

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Combinatorial chemistry solid-phase library synthesis

Combinatorial chemistry solution-phase library synthesis

Combinatorial chemistry targeted libraries

Combinatorial libraries Solid phase organic synthesis

Combinatorial libraries analytical characterization

Combinatorial libraries applications

Combinatorial libraries bead-based

Combinatorial libraries biased

Combinatorial libraries biased/targeted

Combinatorial libraries bradykinin

Combinatorial libraries building

Combinatorial libraries comparisons

Combinatorial libraries decoration

Combinatorial libraries discrete

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Combinatorial libraries enumeration

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Combinatorial libraries opioid receptors

Combinatorial libraries optimization

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Combinatorial libraries purification

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Combinatorial libraries screening

Combinatorial libraries side products

Combinatorial libraries small organic molecule

Combinatorial libraries solid-phase

Combinatorial libraries solution-phase

Combinatorial libraries structure-based design

Combinatorial libraries synthetic organic

Combinatorial libraries unbiased

Combinatorial libraries virtual screens

Combinatorial libraries with mass spectrometry

Combinatorial libraries with optimal ADME properties

Combinatorial libraries with virtual screening

Combinatorial libraries, high-throughput

Combinatorial libraries, peptide-based

Combinatorial libraries, peptide-based pharmaceuticals

Combinatorial libraries, target-specific

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Combinatorial library design, product-base

Combinatorial library electrochemical characterization

Combinatorial library formation

Combinatorial library gradient

Combinatorial library synthesis

Combinatorial library system

Combinatorial ligand library bead

Combinatorial parallel libraries

Combinatorial peptide libraries

Combinatorial peptide library binding assay

Combinatorial peptide library electrospray mass spectrometry

Combinatorial peptide library materials

Combinatorial peptide library phage display

Combinatorial peptide library solid-phase synthesis

Combinatorial synthesis Compound libraries

Compound properties combinatorial libraries

Computer-aided combinatorial library design

Cycloadditions combinatorial libraries

Databases combinatorial library screening

Design Virtual combinatorial library

Design combinatorial library Neural

Design of Combinatorial Libraries

Designing Combinatorial Libraries

Directed combinatorial libraries

Discovery designing combinatorial libraries

Diversity, combinatorial libraries

Diversity, combinatorial libraries chemical space

Diversity, combinatorial libraries definition

Diversity, combinatorial libraries descriptors

Diversity, combinatorial libraries product-based design

Docking of combinatorial libraries

Drug discovery combinatorial library impact

Dynamic combinatorial libraries (DCLs

Dynamic combinatorial libraries kinetic

Dynamic combinatorial libraries ligand

Dynamic combinatorial libraries receptor

Dynamic combinatorial libraries thermodynamic

Dynamic combinatorial library

Dynamic combinatorial library approach

Encoded combinatorial libraries

Encoded combinatorial library binary encoding using

Encoded combinatorial library compound decoding

Encoded combinatorial library from beads

Encoded combinatorial library materials

Encoded combinatorial library preparation

Encoding Combinatorial Libraries

Encoding Strategies for Combinatorial Libraries

For combinatorial libraries

Herbicides designing combinatorial libraries

Heterocycle library synthesis combinatorial libraries

Heterocyclic combinatorial library

Heterocyclic combinatorial library active compound

Heterocyclic combinatorial library design

Heterocyclic combinatorial library libraries

Heterocyclic combinatorial library products

Heterocyclic combinatorial library synthesis

High-throughput organic synthesis combinatorial libraries

Identification combinatorial library compounds, mass spectrometry

Isocyanides combinatorial libraries

Knowledge-based Combinatorial Library Design Strategies within Homogenous Target Subfamilies

Lead discovery designing combinatorial libraries

Libraries, combinatorial design

Libraries, combinatorial privileged structures

Libraries, in combinatorial chemistry

Library selection from large combinatorial

Library, combinatorial chemistry formation

Ligands from Combinatorial Libraries

Macrosphelide library, combinatorial

Macrosphelide library, combinatorial synthesis

Mass spectrometry combinatorial peptide library screening

Mass spectrometry, combinatorial library

Mass spectrometry, combinatorial library analysis

Materials and Polymeric Combinatorial Libraries

Materials science combinatorial libraries

Mixture-based synthetic combinatorial libraries

Molecular docking virtual combinatorial library

Molecular recognition combinatorial libraries

Molecular similarity/diversity combinatorial library design

Natural combinatorial libraries

Natural product libraries utilizing combinatorial

Nuclear magnetic resonance combinatorial libraries

Oligomeric synthetic combinatorial libraries

Optimizing combinatorial libraries

Peptide combinatorial library applications

Peptide combinatorial library assay

Peptide combinatorial library cleavage

Peptide combinatorial library coupling

Peptide combinatorial library cyclic peptides

Peptide combinatorial library cyclization

Peptide combinatorial library deconvolution

Peptide combinatorial library design

Peptide combinatorial library design strategies

Peptide combinatorial library development

Peptide combinatorial library libraries

Peptide combinatorial library positional scanning

Peptide combinatorial library positional scanning synthetic

Peptide combinatorial library screening

Peptide combinatorial library screening approaches

Peptide combinatorial library synthesis

Piperazines combinatorial library

Polymer combinatorial libraries

Polymer combinatorial libraries catalysts

Polymer combinatorial libraries copolymers

Polymer combinatorial libraries molecularly imprinted

Polymer combinatorial libraries reagents

Positional scanning synthetic combinatorial libraries

Privileged Structures and Substructures in the Design of Pharmacologically Relevant Combinatorial Libraries

Proteins synthetic combinatorial library approach

Purification of combinatorial libraries

Quality control Combinatorial chemistry librarie

Quality control of combinatorial libraries

Quality of Combinatorial Libraries

Quantitative structure-activity relationships combinatorial libraries

Random combinatorial library

Random screening of combinatorial libraries

Rationale for mixture-based combinatorial libraries

Reagent mixture combinatorial libraries

Receptors combinatorial libraries

Recognition of synergistic intramolecular interaction Phage versus synthetic combinatorial libraries

Relative Quantification of Catalytic Activity in Combinatorial Libraries by Emissivity-Corrected Infrared Thermography

Scaffolded combinatorial library

Screening of combinatorial libraries

Self-assembly dynamic combinatorial library

Semi-synthetic combinatorial library

Split-pool combinatorial libraries

Supramolecular virtual combinatorial library

Suzuki combinatorial library synthesis

Synthesis of Combinatorial Libraries

Synthetic peptide combinatorial libraries

Synthetically efficient combinatorial library

Template-directed synthesis combinatorial libraries

Templates, imprinting combinatorial libraries

Tertiary combinatorial libraries

The Practice of Dynamic Combinatorial Libraries Analytical Chemistry, Experimental Design, and Data Analysis

Virtual combinatorial library

Virtual combinatorial library (VCL

Virtual combinatorial library active compound

Virtual combinatorial library building approaches

Virtual combinatorial library definition

Virtual combinatorial library design steps

Virtual combinatorial library diversity descriptors

Virtual combinatorial library enumeration

Virtual combinatorial library generation

Virtual combinatorial library libraries

Virtual combinatorial library ligand structure-based design

Virtual combinatorial library product-based design

Virtual combinatorial library products

Virtual combinatorial library protein structure-based design

Virtual combinatorial library reagent-based design

Virtual combinatorial library size potential

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