関連する実験動画

Updated: Sep 10, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
08:49

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

523

薬剤発見におけるAI駆動のリバースドッキングの活用:機会,課題,新興傾向の包括的なレビュー

Olanrewaju Ayodeji Durojaye1,2, Sm Faysal Bellah3, Henrietta Onyinye Uzoeto4,5

  • 1Drug Discovery and Biotechnology Unit, Lion Science Park, University of Nigeria, Nsukka, 410001, Nigeria. lanredurojaye@mail.ustc.edu.cn.

Journal of molecular modeling
|August 25, 2025
PubMed
まとめ

人工知能 (AI) は効率的な薬物発見のために逆ドッキングを強化し,標的の識別と再利用を支援します. このAIによるアプローチは 仮想スクリーニングを最適化し 薬物相互作用を予測し 精密薬の開発を加速します

キーワード:
人工知能薬物の発見分子ドッキングリバースドッキング仮想スクリーニング

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Drug Discovery: Overview01:26

Drug Discovery: Overview

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...
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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...
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Protein-Drug Binding: Mechanism and Kinetics01:16

Protein-Drug Binding: Mechanism and Kinetics

Protein-drug binding refers to the interaction between drugs and proteins within the body. This binding process can occur intracellularly, involving drug interactions with enzymes or receptors within cells, or extracellularly, involving plasma proteins in the blood.
Various forces drive these interactions, including hydrogen bonds, hydrophobic interactions, ionic bonds, electrostatic interactions, and van der Waals forces. These bonds enable drugs to bind to specific sites on proteins,...
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Drug Clearance: Overview01:06

Drug Clearance: Overview

Drug elimination refers to drug removal from the body, either through urine or bile, by the kidneys or liver, respectively. A pharmacokinetic parameter, drug clearance, measures the efficiency of drug removal from the bloodstream within a specific time frame. It is calculated as the rate at which a drug is eliminated from plasma divided by the drug's concentration in plasma.
Drug clearance is not limited to renal excretion but encompasses all organs involved in drug elimination, including...
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Drug Delivery: Overview01:16

Drug Delivery: Overview

The selection of a drug's delivery route depends upon its physicochemical properties, including lipid or water solubility and ionization, as well as the therapeutic requirement, such as immediate or sustained effect. These routes can be divided into three primary categories: enteral, parenteral, and topical.
Enteral delivery involves administering drugs directly through swallowing, sublingual placement, or buccal application. Orally administered drugs predominantly navigate the...
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