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

Cluster Sampling Method01:20

Cluster Sampling Method

Appropriate sampling methods ensure that samples are drawn without bias and accurately represent the population. Because measuring the entire population in a study is not practical, researchers use samples to represent the population of interest.
To choose a cluster sample, divide the population into clusters (groups) and then randomly select some of the clusters. All the members from these clusters are in the cluster sample. For example, if you randomly sample four departments from your...
End Point Prediction: Gran Plot01:07

End Point Prediction: Gran Plot

A Gran plot is used to predict the equivalence volume or endpoint of a potentiometric or acid-base titration without reaching the endpoint. Typically, titration data is collected as a function of the titrant's volume up to a point less than the equivalence volume and then transformed into a linear format. The straight line is extended to the x-axis, indicating the necessary titrant volume to achieve the equivalence point.
For potentiometric titration, the Gran plot is created by plotting the...
Prediction Intervals01:03

Prediction Intervals

The interval estimate of any variable is known as the prediction interval. It helps decide if a point estimate is dependable.
However, the point estimate is most likely not the exact value of the population parameter, but close to it. After calculating point estimates, we construct interval estimates, called confidence intervals or prediction intervals. This prediction interval comprises a range of values unlike the point estimate and is a better predictor of the observed sample value, y. 
The...
Multi-input and Multi-variable systems01:22

Multi-input and Multi-variable systems

Cruise control systems in cars are designed as multi-input systems to maintain a driver's desired speed while compensating for external disturbances such as changes in terrain. The block diagram for a cruise control system typically includes two main inputs: the desired speed set by the driver and any external disturbances, such as the incline of the road. By adjusting the engine throttle, the system maintains the vehicle's speed as close to the desired value as possible.
In the absence of...
Aggregates Classification01:29

Aggregates Classification

Aggregate classification is generally based on its size, petrographic characteristics, weight, and source. Size classification ranges from coarse to fine aggregates, defined by the size of the particles. Coarse aggregates are particles that do not pass through ASTM sieve No. 4, and aggregates that pass through the sieve are fine aggregates.
Petrographic classification groups aggregates based on common mineralogical characteristics. Some of the common mineral groups found in aggregates are...
Predicting Reaction Outcomes02:24

Predicting Reaction Outcomes

Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...

You might also read

Related Articles

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

Sort by
Same author

Oxygen-generating Microparticles Enhance Viability and Functionality of Human Pluripotent Stem Cell-derived Cardiomyocytes for Myocardial Infarction Therapy.

Stem cell reviews and reports·2026
Same author

Keratinocyte Cancer Risk and Porokeratosis Mevalonate Pathway Variants.

JAMA dermatology·2026
Same author

Blaschko-Linear TGM1-nEDD Associated With Mosaic Genome-Wide Uniparental Isodisomy.

American journal of medical genetics. Part A·2026
Same author

Mosaic STIM1 Variant Associated with Epidermal Nevus.

The British journal of dermatology·2026
Same author

Wrist Vibration Increases Presynaptic Inhibition of the Soleus Muscle During Step Initiation in People With Freezing of Gait and Parkinson's Disease: A Pilot Study.

The European journal of neuroscience·2026
Same author

Wearable technology to characterize and treat mild traumatic brain injury subtypes: Study protocol for a randomized controlled trial on biofeedback-based precision rehabilitation (SuBTyPE).

PloS one·2026
Same journal

Microreactors for continuous processing – How close to commercial utility?

Current opinion in drug discovery & development·2010
Same journal

Synthesis of polyketide natural products and analogs as promising anticancer agents.

Current opinion in drug discovery & development·2010
Same journal

Enantioselective synthesis of substituted oxindoles and spirooxindoles with applications in drug discovery.

Current opinion in drug discovery & development·2010
Same journal

Eliminating pharmaceutical impurities: Recent advances in detection techniques.

Current opinion in drug discovery & development·2010
Same journal

Stereoselective heterocycle synthesis through oxidative carbon-hydrogen bond activation.

Current opinion in drug discovery & development·2010
Same journal

Catalysis in aqueous media for the synthesis of drug-like molecules.

Current opinion in drug discovery & development·2010
See all related articles

Related Experiment Videos

Clustering and its application in multi-target prediction.

William Liu1, Dale E Johnson

  • 1University of California at Berkeley, Department of Nutritional Science & Toxicology, CA 94720-3104, USA. will.c.liu@gmail.com

Current Opinion in Drug Discovery & Development
|January 20, 2009
PubMed
Summary
This summary is machine-generated.

Researchers are using non-screening methods to link chemical structures with biological activity and druggability. This approach aids in predicting drug properties like potency and toxicity early in the discovery process.

Related Experiment Videos

Area of Science:

  • Computational chemistry
  • Drug discovery
  • Bioinformatics

Background:

  • Drug discovery teams increasingly use non-screening techniques to associate chemical structures with biological and druggability characteristics.
  • Availability of diverse datasets and predictive models for target potency, ADME, and toxicity facilitates rapid assessment of compound series.
  • Researchers can quickly correlate screening potency with predictions from various models.

Purpose of the Study:

  • To review methods for establishing early associations between chemical structure and biological/druggability properties.
  • To highlight the utility of cluster analysis and similarity techniques in drug discovery.
  • To demonstrate the application of these techniques using literature data and predictive models.

Main Methods:

  • Utilizing non-screening techniques for early structure-activity relationship (SAR) analysis.
  • Applying cluster analysis to correlate experimental screening potency with in silico predictions.
  • Leveraging publicly available and commercial predictive models for ADME and toxicity.
  • Illustrating associations with CYP450 substrate predictions using GeneGo's MetaDrug.

Main Results:

  • Demonstrated ability to draw quick associations between chemical structures and multiple biological endpoints.
  • Showcased the correlation of target potency with predicted data using cluster analysis.
  • Provided examples linking chemical structures to predicted drug metabolism and potential toxicity.

Conclusions:

  • Non-screening techniques enable rapid chemical-biological associations early in drug discovery.
  • Future research will focus on 'on-the-fly' chemical-biological association generation.
  • Predictive modeling integrated with clustering/similarity techniques can elucidate relationships between drug structure, efficacy, and toxicity.