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Related Concept Videos

Molecular Models02:00

Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
Chemical Bonds02:40

Chemical Bonds


Atoms participate in a chemical bond formation to acquire a completed valence-shell electron configuration similar to that of the noble gas nearest to it in atomic number. Ionic, covalent, and metallic bonds are some of the important types of chemical bonds. Bond energy and bond length determine the strength of a chemical bond.
Types of Chemical Bonds
An ionic bond is formed due to electrostatic attraction between cations and anions. Often, the ions are formed by the transfer of electrons from...
Types of Chemical Reactions: Exchange and Reversible01:08

Types of Chemical Reactions: Exchange and Reversible

An exchange reaction is a chemical reaction in which both synthesis and decomposition occur, chemical bonds are both formed and broken, and chemical energy is absorbed, stored, and released.
A special kind of exchange reaction is the oxidation-reduction reaction, or the redox reaction. These reactions involve the transfer of electrons from one compound to another. The electrons in these reactions commonly come from hydrogen atoms, which consist of an electron and a proton. A molecule gives up a...
Drug-Receptor Bonds01:25

Drug-Receptor Bonds

Drug-receptor bonds are formed through various chemical forces when drugs interact with target cells. Covalent bonds, strong and irreversible, are exemplified by DNA-alkylating anticancer agents that inhibit cell division. However, such irreversible drug binding lacks selectivity and can modify the DNA of the surrounding healthy cells. Covalent binding often contributes to tissue toxicity, as seen with chloroform and paracetamol metabolites binding to the liver, causing hepatotoxicity.
In...
Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

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 its...

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Related Experiment Video

Updated: Jun 29, 2026

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
14:55

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

Published on: September 17, 2017

Why relevant chemical information cannot be exchanged without disclosing structures.

Dmitry Filimonov1, Vladimir Poroikov

  • 1Institute of Biomedical Chemistry of Rus. Acad. Med. Sci., Pogodinskaya Str., 10, 119121, Moscow, Russia. Dmitry.Filimonov@ibmc.msk.ru

Journal of Computer-Aided Molecular Design
|November 4, 2005
PubMed
Summary
This summary is machine-generated.

Sharing chemical safety data for drug development is risky. Even without full structures, information can reveal compounds, hindering pharmaceutical industry collaboration and safety improvements.

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Identifying Per- and Polyfluorinated Chemical Species with a Combined Targeted and Non-Targeted-Screening High-Resolution Mass Spectrometry Workflow
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Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
05:34

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

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Related Experiment Videos

Last Updated: Jun 29, 2026

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
14:55

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

Published on: September 17, 2017

Identifying Per- and Polyfluorinated Chemical Species with a Combined Targeted and Non-Targeted-Screening High-Resolution Mass Spectrometry Workflow
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Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
05:34

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Published on: June 6, 2025

Area of Science:

  • Drug discovery and development
  • Computational chemistry
  • Pharmaceutical safety

Background:

  • Increasing pharmaceutical safety is crucial for society and industry.
  • Computer-aided prediction of biological activity and ADMET properties can filter dangerous compounds early in R&D.
  • The accuracy of these predictions relies heavily on the quality and quantity of training data.

Purpose of the Study:

  • To evaluate the feasibility of exchanging relevant chemical safety information without disclosing specific chemical structures.
  • To address the potential risks associated with sharing anonymized chemical data in pharmaceutical R&D.

Main Methods:

  • Analysis of the implications of sharing non-structural chemical information.
  • Assessment of the risk of re-identifying chemical structures from partial data.
  • Review of arguments presented at the ACS Symposium regarding data exchange.

Main Results:

  • Sharing any relevant chemical information, even without full structures, poses a significant risk.
  • Such information can be used to identify specific compounds or their close analogs.
  • The identified risk is sufficient to deter the pharmaceutical industry from engaging in such data exchange.

Conclusions:

  • Exchanging relevant chemical safety information without disclosing structures is not feasible due to re-identification risks.
  • The pharmaceutical industry's reluctance to share data stems from the potential for proprietary information leakage.
  • Alternative methods for enhancing training datasets without compromising structural confidentiality require further investigation.