(Q31081033)

28 June 2017

title

Developing a methodology for an inverse quantitative structure-activity relationship using the signature molecular descriptor (English)

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quantitative structure-activity relationship

28 June 2017

main subject

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4

Jean-Loup Faulon

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28 June 2017

Donald P Visco

1

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28 June 2017

Ramdas S Pophale

series ordinal

2

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28 June 2017

Mark D Rintoul

series ordinal

3

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28 June 2017

language of work or name

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1 June 2002

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Journal of Molecular Graphics & Modelling

28 June 2017

published in

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28 June 2017

volume

20

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28 June 2017

issue

6

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28 June 2017

page(s)

429-438

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

28 June 2017

cites work

1 reference

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7 January 2021

On the Basis of Invariants of Labeled Molecular Graphs

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7 January 2021

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

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7 January 2021

Stochastic Generator of Chemical Structure. 1. Application to the Structure Elucidation of Large Molecules

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7 January 2021

Neural network based quantitative structural property relations (QSPRs) for predicting boiling points of aliphatic hydrocarbons

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https://api.crossref.org/works/10.1016%2FS1093-3263%2801%2900144-9

7 January 2021

On using graph-equivalent classes for the structure elucidation of large molecules

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https://api.crossref.org/works/10.1016%2FS1093-3263%2801%2900144-9

7 January 2021

Stochastic Generator of Chemical Structure. 2. Using Simulated Annealing To Search the Space of Constitutional Isomers

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7 January 2021

Derivation and significance of valence molecular connectivity

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https://api.crossref.org/works/10.1016%2FS1093-3263%2801%2900144-9

7 January 2021

Graph valence shells as molecular descriptors

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https://api.crossref.org/works/10.1016%2FS1093-3263%2801%2900144-9

7 January 2021

Structural Determination of Paraffin Boiling Points

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https://api.crossref.org/works/10.1016%2FS1093-3263%2801%2900144-9

7 January 2021

The overall Wiener index--a new tool for characterization of molecular topology

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https://api.crossref.org/works/10.1016%2FS1093-3263%2801%2900144-9

7 January 2021

Novel shape descriptors for molecular graphs

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7 January 2021

Comparative binding energy analysis of HIV-1 protease inhibitors: incorporation of solvent effects and validation as a powerful tool in receptor-based drug design.

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7 January 2021

HIV-1 protease inhibitors based on hydroxyethylene dipeptide isosteres: an investigation into the role of the P1' side chain on structure-activity

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https://api.crossref.org/works/10.1016%2FS1093-3263%2801%2900144-9

7 January 2021

Potent HIV protease inhibitors containing a novel (hydroxyethyl)amide isostere

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https://api.crossref.org/works/10.1016%2FS1093-3263%2801%2900144-9

7 January 2021

A novel nonpeptide HIV-1 protease inhibitor: elucidation of the binding mode and its application in the design of related analogs

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7 January 2021

DREIDING: a generic force field for molecular simulations

1 reference

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7 January 2021

10.1016/S1093-3263(01)00144-9

Identifiers

DOI

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28 June 2017

1 reference