Search research articles

Search research articles

Related Experiment Videos

General purpose interactive physico-chemical property exploration.

Andrew Smellie¹

¹ArQule Inc., 19 Presidential Way, Woburn, Massachusetts 01801, USA. asmellie@arqule.com

Journal of Chemical Information and Modeling

|May 10, 2007

Summary

This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

Compressed binary bit trees: a new data structure for accelerating database searching.

Journal of chemical information and modeling·2009

Same author

Visualization and interpretation of high content screening data.

Journal of chemical information and modeling·2006

Same author

Surrogate docking: structure-based virtual screening at high throughput speed.

Journal of computer-aided molecular design·2005

Same author

Identification of a small molecule that induces mitotic arrest using a simplified high-content screening assay and data analysis method.

Journal of biomolecular screening·2005

Same author

Computational identification of proteins for selectivity assays.

Proteins·2005

Same author

Accelerated K-means clustering in metric spaces.

Journal of chemical information and computer sciences·2004

Same journal

tmGNN-XAI: An Explainable Graph Neural Network Tool for Predicting Electronic Properties of Transition Metal Complexes from SMILES.

Journal of chemical information and modeling·2026

Same journal

QSAR in the Browser: An Interactive Cheminformatics Web Application.

Journal of chemical information and modeling·2026

Same journal

FoldDoF: Utilizing the Primary Degrees of Freedom of Protein Backbone for Geometric Modeling and Generation.

Journal of chemical information and modeling·2026

Same journal

Derisking Affinity Optimization for Macrocycles and Cyclic Peptides: High-Precision Free Energy Simulations across Five Diverse Targets.

Journal of chemical information and modeling·2026

Same journal

An End-User Audit of Reproducibility, Data Leakage, and Overfitting of the Top-Ranked ADMET Prediction Models in TDC Leaderboards.

Journal of chemical information and modeling·2026

Same journal

PFASGroups: An Open-Source Framework for Automated Identification, Structural Classification, and Prioritization of Per- and Polyfluoroalkyl Substances.

Journal of chemical information and modeling·2026

See all related articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

A new Spiral View tool aids in understanding how small molecule structures relate to their properties. This method simplifies the interpretation of structure-property relationships for chemists and modelers.

Area of Science:

Computational chemistry
Cheminformatics

Background:

Numerous automated tools exist for predicting molecular properties.
A gap remains in user-friendly methods for interpreting structure-property relationships (SPR).

Purpose of the Study:

To introduce a novel visualization and navigation method, the Spiral View.
To enhance the human interpretation of SPR for medicinal chemists and molecular modelers.

Main Methods:

Development of the Spiral View paradigm.
Application of Spiral View to analyze experimental toxicity, LogP, and biological activity data.

Main Results:

The Spiral View facilitates intuitive understanding of SPR.
Demonstrated utility across diverse chemical and biological datasets.

Related Experiment Videos

Conclusions:

Spiral View offers a valuable approach for interpreting SPR.
Simplifies complex relationships between molecular structure and properties.