関連する実験動画

Updated: Sep 9, 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

521

機械学習と統合的構造ダイナミクスは,天然化合物ライブラリから強力なALK阻害物質を特定する

Rana Alateeq1

  • 1Department of Medical Laboratories, College of Applied Medical Sciences, Qassim University, Burydah 51452, Saudi Arabia.

Pharmaceuticals (Basel, Switzerland)
|August 28, 2025
PubMed
まとめ

研究者らは,アナプラスティックリンパ腫キナーゼ (ALK) の潜在的な阻害剤として,自然産物由来化合物であるZINC3870414とZINC8214398を特定した. この発見は 機械学習と 分子ダイナミクスを組み合わせた コンピューティングパイプラインを用いて 標的型がん治療を開発しました

キーワード:
ALK阻害剤結合する自由エネルギー機械学習分子動力学仮想スクリーニング

さらに関連する動画

Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery06:26

Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery

Published on: May 16, 2021

5.0K
Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors10:33

Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors

Published on: October 26, 2015

11.4K

関連する概念動画

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...
8.7K
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...
1.0K
Protein-protein Interfaces02:04

Protein-protein Interfaces

Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a...
13.2K