商品描述
"Recent Computational Techniques in De Novo Drug Design" gives a thorough overview of modern computational methods used to discover new chemical compounds. The book looks at how fragment-based design, evolutionary algorithms, free-energy-guided optimization, and deep generative models have helped advance molecular discovery. It also discusses important challenges such as synthetic accessibility and ADME/Tox issues. The book explains how structural bioinformatics, cheminformatics, and machine learning work together to speed up hit generation and lead optimization in both academic and industry settings. The chapters start by introducing the basics of de novo drug design and explain how it differs from virtual screening and QSAR methods. The book describes the shift from rule-based techniques to those driven by artificial intelligence that use a wide range of molecular data. The content is organized into sections on structure-based and ligand-based methods, MD and QM approaches, deep learning applications, and case studies from different therapeutic areas.
商品描述(中文翻譯)
《最近的計算技術在新藥設計中的應用》提供了現代計算方法的全面概述，這些方法用於發現新的化學化合物。本書探討了基於片段的設計、演化演算法、自由能引導的優化以及深度生成模型如何促進分子發現。它還討論了合成可及性和ADME/Tox問題等重要挑戰。本書解釋了結構生物資訊學、化學資訊學和機器學習如何協同工作，以加速命中生成和先導化合物優化，無論是在學術界還是產業界。
各章節首先介紹了新藥設計的基本概念，並解釋了它與虛擬篩選和QSAR方法的不同。本書描述了從基於規則的技術轉向由人工智慧驅動的技術，這些技術使用廣泛的分子數據。內容分為結構基礎和配體基礎的方法、分子動力學（MD）和量子力學（QM）方法、深度學習應用，以及來自不同治療領域的案例研究。
作者簡介
Prof. Dr.rer.nat. Arli Aditya Parikesit is a Bioinformatics Streaming Professor at i3L University (formerly Indonesia International Institute for Life Sciences). He earned his bachelor's and master's degrees in chemistry from the University of Indonesia with Biotechnology specialization. Awarded by the German Academic Exchange Service (DAAD), he pursued his doctorate in bioinformatics at the University of Leipzig, Germany, with a focus on protein domain annotation across the three domains of life. Prof. Parikesit specializes in immunoinformatics, structural bioinformatics, in silico drug design, and transcriptomics. He developed pipelines for COVID-19 drug and vaccine design and is currently advancing LAMP-CRISPR diagnostics for infectious diseases, combining cutting-edge bioinformatics with practical applications in global health. Dr. Arif Nur Muhammad Ansori has extensive experience in virology, molecular biology, and bioinformatics. He earned his doctoral degree from Universitas Airlangga, Indonesia. Currently, he serves as a researcher at the Postgraduate School, Universitas Airlangga, and at the Division of Genomics and Transcriptomics, Joint Research Center for Human Retrovirus Infection, Kumamoto University, Japan. He is also an Adjunct Faculty Member at the Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, India, and the Director of the Virtual Research Center for Bioinformatics and Biotechnology (VRCBB), Indonesia. Dr. Ansori contributes as a board member for esteemed journals, including Scientific Reports (Springer Nature), Frontiers in Virology (Frontiers Media SA), BMC Microbiology (BioMed Central), Journal of Translational Medicine (BioMed Central), Canadian Journal of Infectious Diseases and Medical Microbiology (John Wiley & Sons), and Frontiers in Drug Discovery (Frontiers Media SA). In addition, he is also an Advisory Board Member of Clinical Nutrition ESPEN (Elsevier). Dr. Ansori is also an active member of multiple scientific societies, such as the European Virus Bioinformatics Center (EVBC), the Indonesian Young Academy of Science (ALMI), the American Society for Virology (ASV), the American Society of Microbiology (ASM), the World Society for Virology (WSV), and the Council of Asian Science Editors (CASE). Recognized for his contributions to public science communication, Dr. Ansori was honored with the TCID Author Award in 2023, selected by The Conversation Indonesia.
作者簡介(中文翻譯)
阿爾利·阿迪提亞·帕里克西特教授 (Prof. Dr.rer.nat. Arli Aditya Parikesit) 是 i3L 大學（前身為印尼國際生命科學研究所）的生物資訊學流教授。他在印尼大學獲得化學學士和碩士學位，專攻生物技術。獲得德國學術交流服務處 (DAAD) 的獎學金後，他在德國萊比錫大學攻讀生物資訊學博士，專注於三個生命領域的蛋白質域註釋。帕里克西特教授專長於免疫資訊學、結構生物資訊學、計算藥物設計和轉錄組學。他開發了 COVID-19 藥物和疫苗設計的流程，並目前正在推進 LAMP-CRISPR 診斷技術，用於傳染病的檢測，結合尖端的生物資訊學與全球健康的實際應用。
阿里夫·努爾·穆罕默德·安索里博士 (Dr. Arif Nur Muhammad Ansori) 在病毒學、分子生物學和生物資訊學方面擁有豐富的經驗。他在印尼的艾爾朗加大學獲得博士學位。目前，他在艾爾朗加大學研究所擔任研究員，並在日本熊本大學的人類逆轉錄病毒感染聯合研究中心的基因組學和轉錄組學部門工作。他同時也是印度烏塔蘭查爾大學藥學科學研究所的兼任教員，以及印尼生物資訊學和生物技術虛擬研究中心 (VRCBB) 的主任。安索里博士擔任多本知名期刊的編委，包括《科學報告》(Scientific Reports, Springer Nature)、《病毒學前沿》(Frontiers in Virology, Frontiers Media SA)、《BMC 微生物學》(BMC Microbiology, BioMed Central)、《轉化醫學期刊》(Journal of Translational Medicine, BioMed Central)、《加拿大傳染病與醫學微生物學期刊》(Canadian Journal of Infectious Diseases and Medical Microbiology, John Wiley & Sons) 以及《藥物發現前沿》(Frontiers in Drug Discovery, Frontiers Media SA)。此外，他還是臨床營養 ESPEN (Elsevier) 的顧問委員會成員。安索里博士也是多個科學學會的活躍成員，如歐洲病毒生物資訊中心 (EVBC)、印尼青年科學院 (ALMI)、美國病毒學會 (ASV)、美國微生物學會 (ASM)、世界病毒學會 (WSV) 和亞洲科學編輯委員會 (CASE)。因其在公共科學傳播方面的貢獻，安索里博士於 2023 年獲得 TCID 作者獎，該獎項由《對話印尼》(The Conversation Indonesia) 選出。
