Combinatorial informatics in the post-genomics ERA. (Q31096793)

28 June 2017

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title

Combinatorial informatics in the post-genomics ERA. (English)

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28 June 2017

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Dimitris K Agrafiotis

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author name string

Dimitris K Agrafiotis

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1

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28 June 2017

Victor S Lobanov

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2

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28 June 2017

F Raymond Salemme

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3

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28 June 2017

1 May 2002

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Nature Reviews Drug Discovery

28 June 2017

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28 June 2017

1

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28 June 2017

5

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28 June 2017

337-346

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Initial sequencing and analysis of the human genome

28 June 2017

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High-density miniaturized thermal shift assays as a general strategy for drug discovery

21 January 2018

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Computational methods in molecular diversity and combinatorial chemistry

21 January 2018

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Advances in diversity profiling and combinatorial series design

21 January 2018

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The in silico world of virtual libraries

21 January 2018

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Implementation of a system for reagent selection and library enumeration, profiling, and design

21 January 2018

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Scalable methods for the construction and analysis of virtual combinatorial libraries

21 January 2018

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Virtual screening—an overview

21 January 2018

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A scoring scheme for discriminating between drugs and nondrugs.

21 January 2018

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Locating biologically active compounds in medium-sized heterogeneous datasets by topological autocorrelation vectors: dopamine and benzodiazepine agonists.

21 January 2018

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A widely applicable set of descriptors

21 January 2018

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Molecular identification number for substructure searches

21 January 2018

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Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks

21 January 2018

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New molecular descriptors for 2D and 3D structures. Theory

21 January 2018

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Molecular hashkeys: a novel method for molecular characterization and its application for predicting important pharmaceutical properties of molecules

21 January 2018

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Metric Validation and the Receptor-Relevant Subspace Concept

21 January 2018

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New 4-point pharmacophore method for molecular similarity and diversity applications: overview of the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures

21 January 2018

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Where are the GaPs? A rational approach to monomer acquisition and selection

21 January 2018

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Oriented substituent pharmacophore PRopErtY space (OSPPREYS): a substituent-based calculation that describes combinatorial library products better than the corresponding product-based calculation

21 January 2018

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Bioisosterism as a molecular diversity descriptor: steric fields of single "topomeric" conformers.

21 January 2018

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Serendipity meets precision: the integration of structure-based drug design and combinatorial chemistry for efficient drug discovery

21 January 2018

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CombiDOCK: structure-based combinatorial docking and library design

21 January 2018

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Differential Shannon Entropy as a sensitive measure of differences in database variability of molecular descriptors

21 January 2018

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An efficient projection protocol for chemical databases: singular value decomposition combined with truncated-newton minimization.

21 January 2018

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Latent semantic structure indexing (LaSSI) for defining chemical similarity

21 January 2018

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Molecular diversity in chemical databases: comparison of medicinal chemistry knowledge bases and databases of commercially available compounds.

21 January 2018

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A Nonlinear Mapping for Data Structure Analysis

21 January 2018

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Nonlinear mapping networks.

21 January 2018

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Evaluation of reagent-based and product-based strategies in the design of combinatorial library subsets

21 January 2018

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A fractal approach for selecting an appropriate bin size for cell-based diversity estimation

21 January 2018

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Measuring diversity: experimental design of combinatorial libraries for drug discovery

21 January 2018

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Optimization and visualization of molecular diversity of combinatorial libraries

21 January 2018

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Comparison of algorithms for dissimilarity-based compound selection.

21 January 2018

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IcePick: a flexible surface-based system for molecular diversity

21 January 2018

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A constant time algorithm for estimating the diversity of large chemical libraries

21 January 2018

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Neighborhood behavior: a useful concept for validation of "molecular diversity" descriptors

21 January 2018

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Selecting optimally diverse compounds from structure databases: a validation study of two-dimensional and three-dimensional molecular descriptors

21 January 2018

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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

21 January 2018

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Property distribution of drug-related chemical databases.

21 January 2018

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Simple selection criteria for drug-like chemical matter

21 January 2018

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The most common chemical replacements in drug-like compounds.

21 January 2018

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Toward designing drug-like libraries: a novel computational approach for prediction of drug feasibility of compounds

21 January 2018

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Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?

21 January 2018

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Potential drugs and nondrugs: prediction and identification of important structural features

21 January 2018

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Transport approaches to the biopharmaceutical design of oral drug delivery systems: prediction of intestinal absorption

21 January 2018

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LASSOO: a generalized directed diversity approach to the design and enrichment of chemical libraries

21 January 2018

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Kolmogorov-Smirnov statistic and its application in library design

21 January 2018

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Combinatorial library design for diversity, cost efficiency, and drug-like character

21 January 2018

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Efficient combinatorial filtering for desired molecular properties of reaction products

21 January 2018

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Sensitivity analysis and other improvements to tailored combinatorial library design

21 January 2018

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A novel frequency distribution selection method for efficient plate layout of a diverse combinatorial library

21 January 2018

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Molecular Diversity and Representativity in Chemical Databases

21 January 2018

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Ultrafast algorithm for designing focused combinational arrays

21 January 2018

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Combinatorial library design: maximizing model-fitting compounds within matrix synthesis constraints

21 January 2018

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New methodology for profiling combinatorial libraries and screening sets: cleaning up the design process with HARPick

21 January 2018

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Rational combinatorial library design. 1. Focus-2D: a new approach to the design of targeted combinatorial chemical libraries

21 January 2018

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Novel algorithms for the optimization of molecular diversity of combinatorial libraries

21 January 2018

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Designing combinatorial library mixtures using a genetic algorithm

21 January 2018

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Designing targeted libraries with genetic algorithms

21 January 2018

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21 January 2018

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Computing wiener-type indices for virtual combinatorial libraries generated from heteroatom-containing building blocks

21 January 2018

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21 January 2018

Combinatorial networks

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Virtual Compound Libraries: A New Approach to Decision Making in Molecular Discovery Research

21 January 2018

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The characterization of chemical structures using molecular properties. A survey

21 January 2018

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Nonmetric multidimensional scaling: A numerical method

31 March 2020

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31 March 2020

Identifiers

DOI

10.1038/NRD791

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Dimensions Publication ID

28 June 2017

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