(Q39092888)

9 September 2017

title

Ring-System-Based Exhaustive Structure Generation for Inverse-QSPR/QSAR. (English)

1 reference

Quantitative Structure–Property Relationship

9 September 2017

main subject

chemical graph generator

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based on heuristic

inferred from title

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1

Tomoyuki Miyao

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9 September 2017

3

Kimito Funatsu

1 reference

9 September 2017

2

Hiromasa Kaneko

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9 September 2017

publication date

26 November 2014

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9 September 2017

published in

Molecular Informatics

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9 September 2017

volume

33

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9 September 2017

issue

11-12

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9 September 2017

page(s)

764-778

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Structure-based strategies for drug design and discovery

9 September 2017

cites work

1 reference

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Best Practices for QSAR Model Development, Validation, and Exploitation

21 January 2018

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21 January 2018

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21 January 2018

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The signature molecular descriptor. 3. Inverse-quantitative structure-activity relationship of ICAM-1 inhibitory peptides

21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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Exhaustive Structure Generation for Inverse-QSPR/QSAR.

21 January 2018

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The properties of known drugs. 1. Molecular frameworks

21 January 2018

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21 January 2018

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The One-Class Classification Approach to Data Description and to Models Applicability Domain

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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Reoptimization of MDL keys for use in drug discovery

21 January 2018

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Inverse problem in QSAR/QSPR studies for the case of topological indexes characterizing molecular shape (Kier indices)

21 January 2018

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21 January 2018

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21 January 2018

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Comparison and enumeration of chemical graphs

8 April 2023

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Graph theory and molecular orbitals. Total φ-electron energy of alternant hydrocarbons

8 April 2023

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Computer Generation of Molecular Structures by the SMOG Program

8 April 2023

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Isomorph-Free Exhaustive Generation

8 April 2023

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Grip-force modulation in human-to-human object handovers: effects of sensory and kinematic manipulations

8 April 2023

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8 April 2023

Identifiers

DOI

10.1002/MINF.201400072

1 reference

9 September 2017

1 reference