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Related Concept Videos

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...
Adrenergic Agonists: Chemistry and Structure-Activity Relationship01:16

Adrenergic Agonists: Chemistry and Structure-Activity Relationship

Adrenergic agonists' structure-activity relationship (SAR) determines their selectivity and efficacy. These agonists comprise a phenylethylamine moiety with an aromatic ring and an ethylamine side chain.
Aromatic ring substitutions: Substituting the aromatic ring with –OH groups at positions 3 and 4 yields catecholamines (e.g., epinephrine), which have a high affinity for adrenoceptors. Hydrogen bonding between –OH groups and receptors enhances adrenergic activity.
Separation of the aromatic...
Aromatic Compounds: Overview01:25

Aromatic Compounds: Overview

In general, the term ‘aromatic’ indicates a pleasant smell or fragrance from fresh flowers, freshly prepared coffee, etc. In the early history of organic chemistry, many benzene derivatives were isolated from the pleasant odor oils of the plants. For example, vanillin was isolated from the oil of vanilla, methyl salicylate from the oil of wintergreen, and cinnamaldehyde from the oil of cinnamon. They all had a pleasant odor; hence the name aromatic was given.
In 1825, Faraday isolated benzene...
Direct-Acting Cholinergic Agonists: Chemistry and Structure-Activity Relationship01:22

Direct-Acting Cholinergic Agonists: Chemistry and Structure-Activity Relationship

Cholinergic agonists or cholinomimetics mimic the action of acetylcholine to stimulate the parasympathetic nervous system. They are categorized into direct-acting and indirect-acting agents. The direct-acting cholinergic drugs induce the parasympathetic response by directly binding to the muscarinic or nicotine receptors. In comparison, the indirect-acting cholinergic drugs prevent acetylcholine hydrolysis, indirectly contributing to the extended parasympathetic response.
The direct-acting...
Indirect-Acting Cholinergic Agonists: Chemistry and Structure-Activity Relationship01:29

Indirect-Acting Cholinergic Agonists: Chemistry and Structure-Activity Relationship

Indirect-acting cholinergic agonists are agents that interact with the acetylcholinesterase enzyme in the synaptic cleft, preventing the breakdown of acetylcholine into choline and acetate. Consequently, the concentration of acetylcholine in the synaptic cleft increases. These agonists can be classified into reversible and irreversible inhibitors based on their duration of action.
Reversible inhibitors display short to medium durations of action. Short-acting agents include simple alcohols with...
Pharmaceutical Alternatives: Polymorphic Form-Related and Particle Size-Related Therapeutic Nonequivalence01:27

Pharmaceutical Alternatives: Polymorphic Form-Related and Particle Size-Related Therapeutic Nonequivalence

Changes in polymorphic forms can significantly influence the bioavailability of poorly soluble drugs. Although the FDA defines pharmaceutical equivalence based on having the same active ingredient, dosage form, and route of administration, it does not automatically disqualify products with different polymorphic forms. This means two products with different polymorphs can still be deemed pharmaceutically equivalent. However, polymorphic differences can affect properties like wettability,...

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A Bilingual Computational Workflow for Identifying Potential PLK1 Inhibitors in American Sign Language and English
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Activity profile relationships between structurally similar promiscuous compounds.

Ye Hu1, Jürgen Bajorath

  • 1Department of Life Science Informatics, B-IT, LIMES Program Unit Medicinal Chemistry and Chemical Biology, Rheinische Friedrich-Wilhelms-Universität Bonn, Dahlmannstr. 2, D-53113 Bonn, Germany.

European Journal of Medicinal Chemistry
|October 1, 2013
PubMed
Summary
This summary is machine-generated.

Many drugs interact with multiple targets, a concept known as compound promiscuity, which is key to polypharmacology. Structurally similar promiscuous compounds often share activity profiles but can also form activity cliffs, revealing complex structure-activity relationships.

Keywords:
Activity cliffsActivity patternsCompound activity dataCompound promiscuityMatched molecular pairsStructural similarityTarget selectivity

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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:

  • Medicinal Chemistry
  • Pharmacology
  • Drug Discovery

Background:

  • Compound promiscuity, the interaction of small molecules with multiple biological targets, underpins polypharmacology.
  • Recent research indicates many drugs and bioactive compounds exhibit promiscuity.
  • This study investigates structurally similar promiscuous compounds to understand their activity patterns.

Purpose of the Study:

  • To analyze activity profiles of structurally similar promiscuous compounds.
  • To identify multi-target activity patterns.
  • To determine the rate of activity cliff formation in promiscuous compounds.

Main Methods:

  • Comparative analysis of activity profiles for structurally similar promiscuous compounds.
  • Determination of multi-target activity patterns.
  • Assessment of activity cliff formation propensity.

Main Results:

  • Most structurally similar promiscuous compounds display identical or similar activity profiles.
  • Diverse structure-activity relationship patterns were observed.
  • A high rate of activity cliff formation was detected among promiscuous compounds.

Conclusions:

  • Compound promiscuity and target selectivity are not mutually exclusive.
  • Structurally similar promiscuous compounds can exhibit significant variations in activity against shared targets.
  • Findings refine the understanding of compound promiscuity in drug discovery.