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

Drug Discovery: Overview01:26

Drug Discovery: Overview

8.1K
Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
8.1K
Predicting Reaction Outcomes02:24

Predicting Reaction Outcomes

8.5K
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,...
8.5K
Inductive Effects on Chemical Shift: Overview01:27

Inductive Effects on Chemical Shift: Overview

1.2K
The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
1.2K
Quantitative Aspects of Drug-Receptor Interaction01:30

Quantitative Aspects of Drug-Receptor Interaction

1.1K
The receptor occupancy theory connects a drug's response to the number of occupied receptors. With higher drug concentrations, more receptors are occupied, leading to increased responses. The formation of drug-receptor complexes involves association and dissociation rates, which reach equilibrium when the forward and backward reactions are equal. The equilibrium association constant (Ka) and its inverse, the equilibrium dissociation constant (Kd), indicate drug affinity. Higher Ka and lower...
1.1K
Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

819
Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
819
Experimental Determination of Chemical Formula02:37

Experimental Determination of Chemical Formula

38.2K
The elemental makeup of a compound defines its chemical identity, and chemical formulas are the most concise way of representing this elemental makeup. When a compound’s formula is unknown, measuring the mass of its constituent elements is often the first step in determining the formula experimentally.
38.2K

You might also read

Related Articles

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

Sort by
Same author

Mapping Evolution of Molecules across Biochemistry with Assembly Theory.

Journal of chemical information and modeling·2026
Same author

Dimensional Evolution from a Giant Molybdenum-Red Cage-like {Mo<sub>200</sub>} to 1D Chains Enabling Ultrahigh Proton Conduction.

Journal of the American Chemical Society·2026
Same author

Chemputer and chemputation-A universal chemical compound synthesis machine.

Proceedings of the National Academy of Sciences of the United States of America·2026
Same author

Verification and execution of the scientific literature via chemputation augmented by large language models.

Communications chemistry·2026
Same author

Chemical programming of kinase inhibitors in a modular chemputer-based system.

Communications biology·2026
Same author

Spontaneous assemblies of gigantic polyoxomolybdates; from structure and properties to synthetic methods.

Dalton transactions (Cambridge, England : 2003)·2026

Related Experiment Video

Updated: Aug 2, 2025

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source
08:35

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Published on: May 29, 2021

5.5K

Digitizing chemical discovery with a Bayesian explorer for interpreting reactivity data.

S Hessam M Mehr1, Dario Caramelli1, Leroy Cronin1

  • 1School of Chemistry, University of Glasgow, Glasgow G12 8QQ, UK.

Proceedings of the National Academy of Sciences of the United States of America
|April 17, 2023
PubMed
Summary

A new digital Oracle interprets chemical reactions using probability, overcoming bias and slow interpretation. This tool accelerates the discovery of new chemical reactions by analyzing experimental data, including negative results.

Keywords:
Bayesian explorerchemputingreactivity data

More Related Videos

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
10:29

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

1.3K
A Web Tool for Generating High Quality Machine-readable Biological Pathways
08:01

A Web Tool for Generating High Quality Machine-readable Biological Pathways

Published on: February 8, 2017

17.7K

Related Experiment Videos

Last Updated: Aug 2, 2025

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source
08:35

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Published on: May 29, 2021

5.5K
Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
10:29

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

1.3K
A Web Tool for Generating High Quality Machine-readable Biological Pathways
08:01

A Web Tool for Generating High Quality Machine-readable Biological Pathways

Published on: February 8, 2017

17.7K

Area of Science:

  • Chemistry
  • Chemical Reactivity
  • Data Analysis

Background:

  • Interpreting chemistry experiment outcomes is slow and biased, limiting data collection and progress.
  • Exclusion of negative results hinders scientific advancement.
  • Standardized interpretation of high-dimensional chemical data is needed.

Purpose of the Study:

  • To develop a digital Oracle for interpreting chemical reactivity.
  • To standardize the chemical discovery process.
  • To accelerate the interpretation of experimental data using expert intuition.

Main Methods:

  • Developed a digital Oracle utilizing probabilistic interpretation of chemical reactivity.
  • Conducted over 500 reactions across a broad chemical space.
  • Retained and analyzed both positive and negative experimental results.

Main Results:

  • The digital Oracle successfully rediscovered eight historically significant reactions.
  • Rediscovered reactions include aldol condensation, Buchwald-Hartwig amination, Heck, Mannich, Sonogashira, Suzuki, Wittig, and Wittig-Horner reactions.
  • Demonstrated scalability of the Oracle across diverse experimental data.

Conclusions:

  • The digital Oracle provides a quantitative criterion for chemical discovery.
  • This approach formalizes and validates expert chemist intuition.
  • Enables scalable interpretation of all available experimental data, including negative results.