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

Routh-Hurwitz Criterion II01:19

Routh-Hurwitz Criterion II

1.2K
In the application of the Routh-Hurwitz criterion, two specific scenarios can arise that complicate stability analysis.
The first scenario occurs when a singular zero appears in the first column of the Routh table. This situation creates a division by zero issues. To resolve this, a small positive or negative number, denoted as epsilon (∈), is substituted for the zero. The stability analysis proceeds by assuming a sign for ∈. If ∈ is positive, any sign change in the first...
1.2K
Singularity Functions for Shear01:26

Singularity Functions for Shear

477
In structural analysis, singularity functions are crucial in simplifying the representation of shear forces in beams under discontinuous loading. These functions describe discontinuous  variations in shear force across a beam with varying loads by using a single mathematical expression, regardless of the complexity of the loading conditions. The singularity functions are derived from creating a free-body diagram of the beam and then making conceptual cuts at specific points to examine the...
477
Routh-Hurwitz Criterion I01:15

Routh-Hurwitz Criterion I

646
Consider an electrical power grid, where stability is essential to prevent blackouts. The Routh-Hurwitz criterion is a valuable tool for assessing system stability under varying load conditions or faults. By analyzing the closed-loop transfer function, the Routh-Hurwitz criterion helps determine whether the system remains stable.
To apply the Routh-Hurwitz criterion, a Routh table is constructed. The table's rows are labeled with powers of the complex frequency variable s, starting from the...
646
Introduction to z Scores01:06

Introduction to z Scores

11.7K
A z score (or standardized value) is measured in units of the standard deviation. It tells you how many standard deviations the value x is above (to the right of) or below (to the left of) the mean, μ. Values of x that are larger than the mean have positive z scores, and values of x that are smaller than the mean have negative z scores. If x equals the mean, then x has a zero z score. It is important to note that the mean of the z scores is zero, and the standard deviation is one.
z scores...
11.7K
Introduction to z Scores01:05

Introduction to z Scores

1.5K
A z score (or standardized value) is measured in units of the standard deviation. It indicates how many standard deviations the value x is above (to the right of) or below (to the left of) the mean, μ. Values of x that are larger than the mean have positive z scores, and values of x that are smaller than the mean have negative z scores. If x equals the mean, then x has a zero z score. It is important to note that the mean of the z scores is zero, and the standard deviation is one.
z scores...
1.5K
Decision Making: Traditional Method01:14

Decision Making: Traditional Method

5.7K
The process of hypothesis testing based on the traditional method includes calculating the critical value, testing the value of the test statistic using the sample data, and interpreting these values.
First, a specific claim about the population parameter is decided based on the research question and is stated in a simple form. Further, an opposing statement to this claim is also stated. These statements can act as null and alternative hypotheses, out of which a null hypothesis would be a...
5.7K

You might also read

Related Articles

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

Sort by
Same author

Data from a public participation GIS survey on the everyday active travel experiences of residents from five European cities.

Data in brief·2026
Same author

PegaPlus─Interactive Machine Learning by Human Observation for Efficient Clustering and Analysis of Structure-Activity Data.

Journal of chemical information and modeling·2026
Same author

Quantitative analysis of collagen architecture in the human uterotubal junction (UTJ) using optical coherence tomography imaging (OCT).

Scientific reports·2026
Same author

Automated algorithm in catheter-associated urinary tract infection identification using digital health records: validity and barriers in implementation into clinical practice.

BMC medical informatics and decision making·2026
Same author

Enabling Automatic Generation of Protein-Ligand Complex Data Sets with Atomistic Detail.

Journal of chemical information and modeling·2026
Same author

Cardiovascular care in adult cancer survivorship post-therapy: a cross-sectional analysis of clinical practice guidelines.

Cardio-oncology (London, England)·2026
Same journal

SpaceExpander: An Automated System for Drafting Markush Claims to Expand Chemical Space.

Molecular informatics·2026
Same journal

A Structure-Informed Atlas of Venom-Derived Peptides Reveals the Organization of Chemical Space.

Molecular informatics·2026
Same journal

ConGen: Targeted Molecule Generation Through Contrastive Learning and Latent Optimization.

Molecular informatics·2026
Same journal

Novel Molecules Generation Using Graph Generative Adversarial Networks.

Molecular informatics·2026
Same journal

An Attention-Driven Graph Transformer With Nonlinear Modeling and Neuro-Fuzzy Fusion for High-Order Toxic Molecular Graph Learning.

Molecular informatics·2026
Same journal

Molecular Modeling and Chemoinformatics in Ukraine.

Molecular informatics·2026
See all related articles

Related Experiment Video

Updated: Mar 17, 2026

Optimization of Processing of Tiebangchui with Highland Barley Wine Based on the Box-Behnken Design Combined with the Entropy Method
09:12

Optimization of Processing of Tiebangchui with Highland Barley Wine Based on the Box-Behnken Design Combined with the Entropy Method

Published on: May 19, 2023

1.2K

Nearly no Scoring Function Without a Hansch-Analysis.

Nadine Schneider1, Robert Klein2, Gudrun Lange2

  • 1Center for Bioinformatics, University of Hamburg, Bundesstr. 43, 20146 Hamburg, Germany phone/fax: 0049 40 42838 7350.

Molecular Informatics
|August 2, 2016
PubMed
Summary
This summary is machine-generated.

Quantitative structure-activity relationships (QSAR) are crucial for drug design. New insights into hydrogen bonding and dehydration energies impact modern scoring function development.

Keywords:
HYDEMolecular surfaceQSARScoringlogP

More Related Videos

The Ladder Rung Walking Task: A Scoring System and its Practical Application.
09:38

The Ladder Rung Walking Task: A Scoring System and its Practical Application.

Published on: June 12, 2009

26.9K
Computerized Adaptive Testing System of Functional Assessment of Stroke
05:21

Computerized Adaptive Testing System of Functional Assessment of Stroke

Published on: January 7, 2019

6.4K

Related Experiment Videos

Last Updated: Mar 17, 2026

Optimization of Processing of Tiebangchui with Highland Barley Wine Based on the Box-Behnken Design Combined with the Entropy Method
09:12

Optimization of Processing of Tiebangchui with Highland Barley Wine Based on the Box-Behnken Design Combined with the Entropy Method

Published on: May 19, 2023

1.2K
The Ladder Rung Walking Task: A Scoring System and its Practical Application.
09:38

The Ladder Rung Walking Task: A Scoring System and its Practical Application.

Published on: June 12, 2009

26.9K
Computerized Adaptive Testing System of Functional Assessment of Stroke
05:21

Computerized Adaptive Testing System of Functional Assessment of Stroke

Published on: January 7, 2019

6.4K

Area of Science:

  • Computational chemistry
  • Medicinal chemistry
  • Drug discovery

Background:

  • Quantitative structure-activity relationships (QSAR) are typically ligand-based, correlating molecular descriptors to biological activity.
  • QSAR is foundational to empirical scoring functions in structure-based drug design.
  • Corwin Hansch pioneered QSAR, linking molecular properties to biological effects.

Purpose of the Study:

  • To explore the relationship between molecular surface area and octanol/water partition coefficients (logP).
  • To gain insights into hydrogen bonding and dehydration energies using QSAR principles.
  • To inform the design of modern scoring functions in computational chemistry.

Main Methods:

  • Analysis of 594 diverse compounds relating molecular surface area to experimental logP values.
  • Application of QSAR principles and historical Hansch logP data.
  • Investigation of solute properties including hydrogen bonding and dehydration energies.

Main Results:

  • Molecular surface area correlates with octanol/water partition coefficients.
  • Hydrogen bond donors and acceptors contribute constant increments to logP when distant.
  • Aqueous solubility does not increase with the number of hydrogen bonds a polar group can form.

Conclusions:

  • Findings on hydrogen bonding and dehydration energies have implications for scoring function design.
  • Modern scoring functions can benefit from a deeper understanding of QSAR principles.
  • Re-evaluating established QSAR concepts can refine computational drug design tools.