Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Theory of Attribution II: Kelley's Covariation Theory01:29

Theory of Attribution II: Kelley's Covariation Theory

Attribution theory plays a crucial role in social psychology, helping to explain how individuals interpret the causes of behavior. One prominent model within this field is Harold Kelley's covariation theory, which provides a systematic approach to determining whether internal traits or external circumstances drive a person's actions. The model posits that individuals rely on three key types of information—consensus, consistency, and distinctiveness—to make these judgments.Consensus: Comparing...
Attribution Theory00:56

Attribution Theory

Behavior is a product of both the situation (e.g., cultural influences, social roles, and the presence of bystanders) and of the person (e.g., personality characteristics). Subfields of psychology tend to focus on one influence or behavior over others. Situationism is the view that our behavior and actions are determined by our immediate environment and surroundings. In contrast, dispositionism holds that our behavior is determined by internal factors (Heider, 1958). An internal factor is an...
Trait Theory by Gordon Allport01:20

Trait Theory by Gordon Allport

Gordon Allport, often regarded as the father of American personality psychology, developed a theory that emphasized the importance of understanding people in their present lives rather than focusing on their past, as psychoanalysis did. Allport believed that personality should be studied in healthy, well-adjusted individuals rather than those with psychological problems. He was particularly interested in defining traits, which he saw as fundamental mental structures that guide behavior across...
Cognitive Theories: Schachter-Singer Theory of Emotion01:20

Cognitive Theories: Schachter-Singer Theory of Emotion

Stanley Schachter and Jerome Singer proposed the two-factor theory of emotion, which emphasizes the interplay between physiological arousal and cognitive labeling in forming emotional experiences. This theory suggests that emotions are not simply a result of physiological responses but rather a combination of these responses and the individual's cognitive interpretation of them.
Physiological Arousal and Cognitive Labeling
According to this theory, when an individual experiences physiological...
Cognitive Theories: Lazarus Mediational Theory of Emotion01:17

Cognitive Theories: Lazarus Mediational Theory of Emotion

Richard Lazarus' cognitive mediational theory highlights the pivotal role of cognitive appraisal in shaping emotional responses. According to this theory, the evaluation of a stimulus — based on personal values, goals, beliefs, and expectations — mediates the emotional response. This appraisal process is immediate and often occurs unconsciously, influencing the intensity and nature of the resulting emotion.
Cognitive Appraisal and Emotional Response
Lazarus proposed that emotions are not solely...
Gestalt Principles of Perception01:21

Gestalt Principles of Perception

Gestalt principles provide a framework for understanding how humans perceive objects as unified wholes within their context. These principles are essential in explaining the cognitive processes that make sense of complex visual stimuli by organizing them into coherent groups. One fundamental principle is proximity, which posits that objects located close to each other are perceived as a collective group. For instance, when dots are positioned near one another, the visual system interprets them...

You might also read

Related Articles

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

Sort by
Same author

Simulation of fish chronic toxicity using the Las Vegas algorithm and the vector of ideality of correlation.

Environmental toxicology and chemistry·2026
Same author

QSAR Models for Sweetness: Can They Shape the Future of Nutritional Safety?

Foods (Basel, Switzerland)·2026
Same author

QSAR Models for Repeated Dose Toxicity in Rats Using the CORAL Software.

Toxics·2026
Same author

Simulation of the Impact of Pesticides on Pollinators Under Different Conditions Using Correlation Weighting of Quasi-SMILES Components Together with the Index of Ideality of Correlation (IIC).

Journal of xenobiotics·2026
Same author

In silico prediction of pesticide residue retention times in foods and vegetables using the Monte Carlo technique.

Food research international (Ottawa, Ont.)·2025
Same author

Simulation of Fish Acute Toxicity of Pharmaceuticals Using Simplified Molecular Input Line Entry System (SMILES) Notation as a Representation of Molecular Structure.

International journal of molecular sciences·2025

Related Experiment Video

Updated: May 11, 2026

Using Eye Movements Recorded in the Visual World Paradigm to Explore the Online Processing of Spoken Language
09:27

Using Eye Movements Recorded in the Visual World Paradigm to Explore the Online Processing of Spoken Language

Published on: October 13, 2018

OCWLGI descriptors: theory and praxis.

Andrey A Toropov1, Alla P Toropova, Emilio Benfenati

  • 1Istituto di Ricerche Farmacologiche Mario Negri, 20156, Via La Masa 19, Milano, Italy. andrey.toropov@marionegri.it

Current Computer-Aided Drug Design
|May 25, 2013
PubMed
Summary

Optimal descriptors, calculated using molecular graphs, effectively model chemical compound properties. These quantitative structure-property relationships (QSPR) and quantitative structure-activity relationships (QSAR) models show high statistical quality.

More Related Videos

Exploring the Role of Deontic Reasoning and World Knowledge in Wason´s Selection Task
06:08

Exploring the Role of Deontic Reasoning and World Knowledge in Wason´s Selection Task

Published on: July 22, 2025

Defining the Role Of Language in Infants' Object Categorization with Eye-tracking Paradigms
07:31

Defining the Role Of Language in Infants' Object Categorization with Eye-tracking Paradigms

Published on: February 8, 2019

Related Experiment Videos

Last Updated: May 11, 2026

Using Eye Movements Recorded in the Visual World Paradigm to Explore the Online Processing of Spoken Language
09:27

Using Eye Movements Recorded in the Visual World Paradigm to Explore the Online Processing of Spoken Language

Published on: October 13, 2018

Exploring the Role of Deontic Reasoning and World Knowledge in Wason´s Selection Task
06:08

Exploring the Role of Deontic Reasoning and World Knowledge in Wason´s Selection Task

Published on: July 22, 2025

Defining the Role Of Language in Infants' Object Categorization with Eye-tracking Paradigms
07:31

Defining the Role Of Language in Infants' Object Categorization with Eye-tracking Paradigms

Published on: February 8, 2019

Area of Science:

  • Computational chemistry
  • Cheminformatics
  • Medicinal chemistry

Background:

  • Molecular descriptors are crucial for quantitative structure-property relationships (QSPR) and quantitative structure-activity relationships (QSAR).
  • Traditional descriptors may not fully capture complex molecular information.
  • There is a need for advanced descriptors to improve predictive modeling accuracy.

Purpose of the Study:

  • To describe the logic and evolution of optimal descriptors, specifically Optimal Correlation Weights of Local and Global Invariants (OCWLGI).
  • To demonstrate the utility of OCWLGI descriptors derived from various molecular graph representations for QSPR and QSAR modeling.
  • To showcase the application of these descriptors to a range of physicochemical and biological properties.

Main Methods:

  • Calculation of OCWLGI descriptors using molecular graphs, including hydrogen suppressed graph (HSG), hydrogen filled graph (HFG), and graph of atomic orbitals (GAO).
  • Optimization of correlation weights using the Monte Carlo method as the core principle for descriptor construction.
  • Development and validation of QSPR and QSAR models using the generated optimal descriptors.

Main Results:

  • Optimal descriptors derived from HSG, HFG, and GAO demonstrated significant predictive power.
  • The developed QSPR and QSAR models exhibited reasonably high statistical quality for various endpoints.
  • The OCWLGI methodology provides a robust framework for creating effective molecular descriptors.

Conclusions:

  • Optimal descriptors (OCWLGI) calculated from molecular graphs are powerful tools for QSPR and QSAR modeling.
  • The use of different graph representations (HSG, HFG, GAO) enhances the applicability of these descriptors.
  • The approach yields models with high statistical quality, advancing predictive chemistry.