Current Trends in Computational Modeling for Drug Discovery

本書提供了關於如何使用計算建模技術設計和發現藥物的全面討論。各章節探討了計算輔助藥物設計（CADD）中所使用的經典及最先進的技術、理論、協議、數據庫和工具，涵蓋了多種治療類別。書中呈現了結構基礎藥物發現（SBDD）的多個組成部分及其工作流程和相關挑戰，同時詳細討論了阿茲海默症（AD）、抗病毒劑、抗人類免疫缺乏病毒（HIV）藥物以及重症熱伴血小板減少症病毒（SFTSV）疾病的潛在藥物線索。藥物設計和發現中的計算毒理學方面、篩選不良反應以及現有或未來的 in silico 工具也得到了強調，並介紹了一種新穎的 in silico 工具 RASAR，這在缺乏實驗數據的情況下，對於小型到大型數據集來說可能是一種主要技術。本書還向讀者介紹了涵蓋藥物分子、化學物質、治療靶點、代謝組學和肽的主要藥物數據庫，這些都是進行藥物再利用、高通量和虛擬篩選的優秀資源。本書對於在化學信息學、生物信息學、計算生物學和化學領域工作的研究生、研究人員、學者和工業科學家來說，是一本極好的工具。

Dr. Supratik Kar, Tenure Track Assistant Professor in the Department of Chemistry at Kean University, Union, New Jersey, USA. Dr. Kar had listed in the "Top 2% Scientists in the World for singleyr_2020" considering all research fields published as per August 2021 data-update for "Updated science-wide author databases of standardized citation indicators". He has completed his B. Pharm. (2008) and M. Pharm. (2010) degrees from Jadavpur University, India securing the first position in both degrees and earned his Ph.D. (2015) from Jadavpur University, India. He is a former visiting researcher at the University of Gdańsk, Poland under a Marie-Curie research fellowship. Dr. Kar also worked as a post-doctoral research associate (2015-2022) at Jackson State University, Mississippi, USA. He has experience in computer aided drug design, molecular modeling and the field of medicinal chemistry for over thirteen years. He has published 86 (50+ Q1 and Q2 Journals) research andreview articles in peer-reviewed journals, 23 book chapters, and co-authored two QSAR related books and Edited 1 book for Springer. Dr. Kar's work has been cited 5600+ times according to Google Scholar with an h-index of 38. He serves as an associate editor for the Molecular Diversity (Springer), Frontiers in Pharmacology (Frontiers) and IJQSPR (IGI-Global). He is also serving as an Editorial Board member of the Journal of Clinical Medicine (MDPI), Current Drug Metabolism (Bentham), Pharmacogenomics Research and Personalized Medicine (AME) and IJANR (IGI-Global). He is also reviewer board member for Polymers (MDPI) and Informatics and Computational Methods [Frontiers in Natural Products] (Frontiers). Dr. Kar worked as a reviewer and an editor for 70+ reputed peer-reviewed journals.
Dr. Jerzy Leszczynski, Professor of Chemistry and President's Distinguished Fellow at the Jackson State University (JSU). Prof. Leszczynski attended the Technical University of Wroclaw (TUW) in Wroclaw, Poland obtaining his M.S (1972) and Ph.D. (1975) degrees. He directs the NSF Interdisciplinary Nanotoxicity CREST Center. Dr Leszczynski has served as a referee for over 50 journals and has published over 1150 referred papers and over 80 book chapters and has served as an editor of over 55 books. He has given about 1000 presentations, with over 250 of those being invited presentations. His papers have been cited about 40000 times and his Hirsh index amounts to 95. He is the recipient of the White House Millennium Award for Teaching and Research Excellence in Mathematics, Science, and Engineering apart from several other international awards. Prof. Jerzy had listed in the "Top 2% Scientists in the World for single year consecutively for last 4 years considering all research fields published as per "Updated science-wide author databases of standardized citation indicators""

蘇普拉提克·卡博士（Dr. Supratik Kar），美國新澤西州聯合市基恩大學化學系的終身教職助理教授。根據2021年8月的數據更新，他在「2020年全球前2%科學家」名單中被列入，涵蓋所有研究領域。他於2008年和2010年在印度賈達夫普大學獲得藥學學士（B. Pharm.）和藥學碩士（M. Pharm.）學位，並在兩個學位中均獲得第一名，於2015年獲得賈達夫普大學的博士學位（Ph.D.）。他曾在波蘭格但斯克大學擔任訪問研究員，並獲得瑪麗·居里研究獎學金。卡博士還曾在美國密西西比州的傑克森州立大學擔任博士後研究助理（2015-2022）。他在計算輔助藥物設計、分子建模和藥物化學領域擁有超過十三年的經驗。他在同行評審的期刊上發表了86篇（50篇以上為Q1和Q2期刊）研究和綜述文章，23篇書章，並共同撰寫了兩本與QSAR相關的書籍，並為Springer編輯了一本書。根據Google Scholar的數據，卡博士的研究被引用超過5600次，h指數為38。他擔任《分子多樣性》（Molecular Diversity，Springer）、《藥理學前沿》（Frontiers in Pharmacology，Frontiers）和《國際QSAR期刊》（IJQSPR，IGI-Global）的副編輯。他還擔任《臨床醫學期刊》（Journal of Clinical Medicine，MDPI）、《當前藥物代謝》（Current Drug Metabolism，Bentham）、《藥物基因組學研究與個性化醫學》（Pharmacogenomics Research and Personalized Medicine，AME）及《國際農業與自然資源期刊》（IJANR，IGI-Global）的編輯委員會成員。他也是《聚合物》（Polymers，MDPI）和《資訊學與計算方法》（Frontiers in Natural Products，Frontiers）的審稿委員。卡博士曾擔任70多本知名同行評審期刊的審稿人和編輯。

耶日·萊斯琴斯基教授（Dr. Jerzy Leszczynski），傑克森州立大學（JSU）化學教授及校長特聘研究員。萊斯琴斯基教授曾在波蘭弗羅茨瓦夫的技術大學（TUW）獲得碩士學位（M.S.，1972年）和博士學位（Ph.D.，1975年）。他負責國家科學基金會（NSF）跨學科奈米毒性CREST中心的工作。萊斯琴斯基博士曾擔任50多本期刊的審稿人，發表了超過1150篇經審核的論文和80多篇書章，並擔任超過55本書籍的編輯。他進行了約1000場演講，其中250場以上為受邀演講。他的論文被引用約40000次，Hirsh指數達到95。他是白宮千禧年數學、科學和工程教學與研究卓越獎的獲得者，並獲得多項其他國際獎項。耶日教授在過去四年中連續被列入「2020年全球前2%科學家」名單，涵蓋所有研究領域。