Bioinformatics, Computational Chemistry, and AI in Drug Innovation: Advances and Applications
暫譯: 生物資訊學、計算化學與人工智慧在藥物創新中的應用與進展

這本書全面探討生物資訊學、計算化學和人工智慧（AI）在藥物發現與創新領域的應用。它提供了生物資訊學及其應用的基礎見解，涵蓋了計算分子系統發生學、結構生物資訊學和代謝計算等前沿進展，以及生物數據庫和數據挖掘。此外，本書還涵蓋了數據儲存、檢索、數據庫結構和註釋的關鍵方面，為理解生物數據管理的複雜性提供了堅實的基礎。書中討論了計算蛋白質建模、分子對接、藥效團建模、定量結構-活性關係以及藥物靶點識別的創新方法。各章節探討了蛋白質-配體相互作用、分子動力學模擬、密度泛函理論以及藥物再利用的策略性努力。最後，本書討論了藥物配方中的設計質量（QbD）、AI和機器學習（ML）對藥物發現的變革性影響、估算藥物代謝動力學參數的計算工具，以及計算基因組學的概念基礎。本書將對藥學、生命科學、製藥、生物技術和計算生物學領域的學生、專業人士和研究人員有所幫助。

主要特點：
- 討論生物資訊學、計算化學和AI在藥物發現與創新中的應用
- 涵蓋管理複雜生物數據所需的數據儲存、檢索、數據庫結構和註釋的基本方面
- 回顧藥物設計中的分子對接、藥效團建模和定量結構-活性關係
- 探討AI和ML在藥物發現中的變革性影響
- 強調QbD原則，突顯藥物配方設計中精確性和質量的重要性

Prof. Sushil K. Kashaw is a Professor and Raman Postdoctoral Fellow in the Department of Pharmaceutical Sciences at Dr. H.S. Gour University (A Central University) in Sagar, M.P. He has previously served as an academic and executive council member of the university. Prof. Kashaw completed his B. Pharm (1998), M. Pharm (2000), and PhD (2009) from Dr. Harisingh Gour University. His professional experience includes research positions at the Central Drug Research Institute, Lucknow, where he worked as a CSIR-SRF, and at Wayne State University, Detroit, USA, where he held the position of Raman Postdoctoral Research Fellow. He has an impressive academic record, with 150 high-impact research papers, authored nine books, sixr book chapters, and the successful completion of five sponsored research projects, along with four granted patents. Prof. Kashaw has also delivered 45 invited lectures, chaired 30 scientific sessions, presented 40 papers at conferences, and developed 10 e-contents for CEC-MHRD. He has received several awards, including the Raman PDF, Outstanding Oral Presentation Award, Young Scientist Award by APP, Best Teacher Award in Pharm. Chemistry by APTI-M.P. branch, Research Excellence Award by the Institute of Scholars, and the Best Researcher Award by Nirali Publication in association with APTI, among others. Prof. Kashaw is a life member of numerous learned societies and has organized many training programs and conferences. His area of expertise lies in molecular modeling and medicinal chemistry.

Dr. Anshuman Dixit holds a master's degree in Pharmaceutical Chemistry from Dr. H. S. Gour University, Sagar, M.P, India, and earned his doctorate from the Central Drug Research Institute (CDRI) in 2007. Following this, he pursued postdoctoral research at the Center for Bioinformatics at the University of Kansas, Lawrence, USA, from 2007 to 2011. Currently, Dr. Dixit serves as a senior scientist at the Institute of Life Sciences in Bhubaneswar, Odisha, India. He boasts extensive research experience in drug discovery and bioinformatics and has a remarkable publication record, with over 90 peer-reviewed publications, 4 book chapters, and 2 international patents to his name. Dr. Dixit also contributes as an associate editor and editorial board member for various academic journals. His current research interests center around drug combinatorial strategies using AI, network pharmacology, and protein structure-function relationships.

Dr. Shivangi Agarwal currently serves as a Postdoctoral Associate at the University of Illinois at Chicago, USA, where her work primarily revolves around the analysis of Next Generation Sequencing data derived from various cancer types. She earned her Ph.D. in Computational Biology and Bioinformatics from the Department of Pharmaceutical Sciences at Dr. Harisingh Gour University, Sagar, M.P., under the guidance of Dr. Sushil K. Kashaw. Dr. Agarwal also holds a master's degree in Pharmaceutical Chemistry and was honored with a Gold Medal in 2014. Her academic achievements include twenty research publications and the publication of one book. She was granted the CSIR Foreign Travel Grant, enabling her to present her research at the FIP World Congress of Pharmacy and Pharmaceutical Sciences in the United Arab Emirates in 2019. In addition, she received the prestigious "Young Scientist Award" for an outstanding research paper during the 35th MP Young Scientist Congress held at Shri G.S. Institute of Technology and Science, Indore, in 2020. Dr. Agarwal's research interests encompass cancer genomics, computational biology and bioinformatics, as well as drug design and discovery.

Mr. Priyanshu Nema is a UGC-Research Scholar in the Department of Pharmaceutical Sciences at Dr. Harisingh Gour University (A Central University), Sagar, Madhya Pradesh. He completed his Bachelor of Pharmacy (B. Pharm) in 2020 and Master of Pharmacy (M. Pharm) in Pharmaceutical Chemistry in 2022 from the same institution. Currently pursuing his Ph.D. since 2022, Mr. Nema has demonstrated a strong academic and research background. He qualified national-level competitive exams, securing AIR 1517 in GPAT and AIR 1004 in NIPER JEE in 2020. His research interests include molecular modelling, drug design, medicinal chemistry, and in-silico studies focusing on diabetes-related targets. He is also proficient in protein modelling, computational biology, and bioinformatics. Mr. Nema has authored 12 high-impact research and review publications and contributed to 3 book chapters. He serves as an editor for a CRC Press Taylor & Francis Group book titled "Bioinformatics, Computational Chemistry and AI in Drug Innovation: Advances and Applications." He has presented 15 oral and poster presentations at various national and international conferences. In recognition of his research potential, he was honored with the Young Research Scholar Award in December 2024 by the Association of Pharmacy Profession. His work reflects a deep commitment to excellence in pharmaceutical sciences and computational drug discovery.

蘇希爾·K·卡肖教授是印度中央大學哈里辛格·高爾大學（Dr. H.S. Gour University）藥學科學系的教授及拉曼博士後研究員。他曾擔任該大學的學術及執行委員會成員。卡肖教授於1998年獲得藥學學士學位（B. Pharm）、2000年獲得藥學碩士學位（M. Pharm），以及2009年獲得博士學位（PhD），均來自哈里辛格·高爾大學。他的專業經歷包括在中央藥物研究所（Central Drug Research Institute）擔任研究職位，並作為CSIR-SRF工作，還在美國底特律的韋恩州立大學（Wayne State University）擔任拉曼博士後研究員。他擁有卓越的學術記錄，發表了150篇高影響力的研究論文，著作九本書籍、六章書籍，成功完成五個贊助研究項目，並獲得四項專利。卡肖教授還發表了45場受邀演講，主持了30場科學會議，於會議上發表了40篇論文，並為CEC-MHRD開發了10個電子內容。他獲得了多項獎項，包括拉曼博士後研究員獎、傑出口頭報告獎、APP青年科學家獎、APTI-M.P.分會藥物化學最佳教師獎、學者研究卓越獎，以及與APTI合作的Nirali出版最佳研究者獎等。卡肖教授是多個學術社團的終身會員，並組織了許多培訓計劃和會議。他的專業領域包括分子建模和藥物化學。

安舒曼·迪克希特博士擁有印度哈里辛格·高爾大學的藥物化學碩士學位，並於2007年在中央藥物研究所（CDRI）獲得博士學位。隨後，他於2007年至2011年在美國堪薩斯大學生物信息學中心進行博士後研究。目前，迪克希特博士擔任印度奧里薩邦布巴內斯瓦爾生命科學研究所的高級科學家。他在藥物發現和生物信息學方面擁有豐富的研究經驗，並擁有卓越的出版記錄，發表了90篇以上的同行評審論文、4章書籍和2項國際專利。迪克希特博士還擔任多本學術期刊的副編輯和編輯委員會成員。他目前的研究興趣集中在使用人工智慧的藥物組合策略、網絡藥理學和蛋白質結構-功能關係。

希凡吉·阿加瓦爾博士目前擔任美國伊利諾伊大學芝加哥分校的博士後研究員，她的工作主要圍繞來自各種癌症類型的下一代測序數據分析。她在哈里辛格·高爾大學藥學科學系獲得計算生物學和生物信息學的博士學位，指導教授為蘇希爾·K·卡肖博士。阿加瓦爾博士還擁有藥物化學碩士學位，並於2014年獲得金獎。她的學術成就包括二十篇研究出版物和一本書的出版。她獲得了CSIR外國旅行獎學金，使她能夠在2019年於阿聯酋的FIP世界藥學與藥物科學大會上發表研究。此外，她在2020年於印度印多爾的G.S.科技與科學學院舉辦的第35屆MP青年科學家大會上，因一篇優秀的研究論文獲得了「青年科學家獎」。阿加瓦爾博士的研究興趣包括癌症基因組學、計算生物學和生物信息學，以及藥物設計和發現。

普里揚舒·內瑪先生是印度哈里辛格·高爾大學（Dr. Harisingh Gour University）藥學科學系的UGC研究學者。他於2020年獲得藥學學士學位（B. Pharm），並於2022年獲得藥物化學碩士學位（M. Pharm）。自2022年以來，他正在攻讀博士學位，並展現出強大的學術和研究背景。他通過了全國級競爭考試，在2020年GPAT中獲得AIR 1517，在NIPER JEE中獲得AIR 1004。他的研究興趣包括分子建模、藥物設計、藥物化學以及針對糖尿病相關目標的計算研究。他在蛋白質建模、計算生物學和生物信息學方面也具備專業知識。內瑪先生已發表12篇高影響力的研究和綜述文章，並參與了3章書籍的撰寫。他擔任CRC Press Taylor & Francis Group書籍《生物信息學、計算化學與藥物創新中的人工智慧：進展與應用》的編輯。他在各種國內外會議上發表了15次口頭和海報報告。因其研究潛力，他於2024年12月獲得了藥學專業協會頒發的青年研究學者獎。他的工作反映出對藥學科學和計算藥物發現的深厚承諾。