Next-Generation Computational Drug Discovery
暫譯: 次世代計算藥物探索

Kalim Ahmad Khan, Mohammad, Tarique, Mohammed

Next-Generation Computational Drug Discovery
  • 出版商: CRC
  • 出版日期: 2026-10-19
  • 售價: $5,530
  • 貴賓價: 9.5 折 $5,253
  • 語言: 英文
  • 頁數: 220
  • 裝訂: Hardcover - also called cloth, retail trade, or trade
  • ISBN: 1041140428
  • ISBN-13: 9781041140429
  • 相關分類: 生物資訊 Bioinformatics

    • 尚未上市，無法訂購

商品描述

This book presents the fundamental principles, contemporary methodologies, and practical applications that define modern computer-aided drug design. It explores the integration of Cryo-EM structures, AlphaFold predictions, and homology modeling to expand structural insight into biologically relevant targets. In addition, it covers molecular docking, molecular dynamics simulations, enhanced sampling approaches, and free-energy calculations for robust hit-to-lead refinement. This book further examines in silico Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) prediction, quantitative structure-activity relationships, machine learning-based modeling, and network pharmacology frameworks applied across therapeutic areas, including oncology, infectious diseases, neurodegenerative disorders, and metabolic and cardiovascular conditions.

Key Features:

  • Explores foundational and advanced Computer-Aided Drug Design (CADD) techniques, including molecular docking, molecular dynamics simulations, in silico ADMET prediction, and network pharmacology
  • Integrates Cryo-EM, AlphaFold, and homology modeling to enhance structure-based drug discovery
  • Details machine learning applications for pharmacokinetic profiling, toxicity prediction, and lead prioritization
  • Discusses computational workflows for multi-target drug design across major therapeutic domains
  • Presents systems biology perspectives and translational case examples linking computational discovery to experimental validation

This book is intended for researchers and students in pharmaceutical sciences, computational biology, bioinformatics, and related disciplines.

商品描述(中文翻譯)

本書介紹定義現代電腦輔助藥物設計（Computer-Aided Drug Design, CADD）的基本原理、當代方法與實務應用。本書探討整合冷凍電子顯微鏡（Cryo-EM）結構、AlphaFold 預測結果與同源建模（homology modeling），以拓展對具生物學意義標的的結構理解。此外，本書涵蓋分子對接（molecular docking）、分子動力學模擬（molecular dynamics simulations）、增強取樣方法（enhanced sampling approaches）與自由能計算（free-energy calculations），以進行穩健的先導化合物優化（hit-to-lead refinement）。本書進一步探討電腦模擬吸收、分布、代謝、排泄與毒性（Absorption, Distribution, Metabolism, Excretion, and Toxicity, ADMET）預測、定量構效關係（quantitative structure-activity relationships）、以機器學習為基礎的建模，以及應用於各種治療領域的網絡藥理學（network pharmacology）架構，包括腫瘤學、感染性疾病、神經退化性疾病，以及代謝性與心血管疾病。

主要特色：

• 探討基礎與進階的電腦輔助藥物設計（Computer-Aided Drug Design, CADD）技術，包括分子對接、分子動力學模擬、電腦模擬 ADMET 預測與網絡藥理學
• 整合 Cryo-EM、AlphaFold 與同源建模，以強化結構導向藥物探索
• 詳細介紹機器學習在藥物動力學特徵分析、毒性預測與先導化合物排序方面的應用
• 討論涵蓋主要治療領域的多標的藥物設計計算工作流程
• 提出系統生物學觀點與轉譯研究案例，串聯計算藥物探索與實驗驗證

本書適合製藥科學、計算生物學、生物資訊學及相關領域的研究人員與學生閱讀。

作者簡介

Mohammad Kalim Ahmad Khan is a Professor of Bioengineering and Course Coordinator for M.Tech (Bioinformatics) and B.Tech (Biotechnology) at Integral University, Lucknow. An MSc alumnus of the same institution, he has cultivated more than sixteen years of expertise in computer-aided drug design, high-throughput virtual screening, ADMET profiling, and molecular-dynamics simulations. Dr. Khan has authored 82 peer-reviewed papers, two research monographs, and three book chapters, and is an invited reviewer for over thirty international journals. His laboratory focuses on structure-based inhibitor design for breast-cancer targets, emerging tuberculosis enzymes, and chemokine-mediated vitiligo pathways. In recognition of his scholarly contributions, he received the 2022 International Eminent Award in Engineering, Science, and Medicine. Within the university he leads NAAC quality-assurance initiatives, manages the Post-graduate Computational Biology Laboratory, and serves on the Board of Studies, Faculty Board, and Academic Council. Dr. Khan is a member of IAENG, IACSIT, and ISRD.

Mohammed Tarique is working in the Center for Interdisciplinary Research in Basic Sciences (CIRBSc), Jamia Millia Islamia, India. Holding a Ph.D. in Plasmodium Biology from the International Centre for Genetic Engineering and Biotechnology, New Delhi, India, his research focuses on understanding the biology of Plasmodium towards the development of novel drugs. He has published more than 40 research articles in peer-reviewed international journals. Currently serves on the editorial boards of numerous journals, and has published several books with international publishers.

作者簡介(中文翻譯)

Mohammad Kalim Ahmad Khan 是 Integral University（Lucknow）的生物工程學教授，並擔任 M.Tech（Bioinformatics）與 B.Tech（Biotechnology）課程協調人。他畢業於該校並取得 MSc 學位，在電腦輔助藥物設計、高通量虛擬篩選、ADMET 分析及分子動力學模擬等領域，累積了超過十六年的專業經驗。Khan 博士已發表 82 篇經同儕審查的論文、兩部研究專著及三篇書籍章節，並受邀擔任三十多份國際期刊的審稿人。他的實驗室專注於以結構為基礎的抑制劑設計，研究對象包括乳癌標靶、引發結核病的新興酵素，以及由趨化因子介導的白斑病途徑。為表彰其學術貢獻，他於 2022 年獲頒 International Eminent Award in Engineering, Science, and Medicine。在校內，他負責領導 NAAC 品質保證工作、管理研究所 Computational Biology Laboratory，並擔任 Board of Studies、Faculty Board 及 Academic Council 的成員。Khan 博士是 IAENG、IACSIT 及 ISRD 的會員。

Mohammed Tarique 任職於印度 Jamia Millia Islamia 的 Center for Interdisciplinary Research in Basic Sciences（CIRBSc）。他持有印度新德里 International Centre for Genetic Engineering and Biotechnology 頒發的 Plasmodium Biology 博士學位，研究重點是了解 Plasmodium 的生物學，以開發新型藥物。他已在經同儕審查的國際期刊上發表超過 40 篇研究論文。目前，他擔任多份期刊的編輯委員，並已與國際出版社合作出版數本書籍。

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