Integrating Artificial Intelligence with Virtual Screening
A New Era in Drug Discovery
- 1st Edition - September 1, 2026
- Latest edition
- Editors: Vivek Asati, G.D. Gupta
- Language: English
Integrating Artificial Intelligence with Virtual Screening: A New Era in Drug Discovery addresses the evolving landscape of drug discovery by combining traditional virtual screen… Read more
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Integrating Artificial Intelligence with Virtual Screening: A New Era in Drug Discovery addresses the evolving landscape of drug discovery by combining traditional virtual screening with cutting-edge artificial intelligence technologies. This volume offers an interdisciplinary guide to AI-driven ligand and structure-based screening methods, including machine learning, deep learning, and generative models, thus enabling faster and more accurate identification of drug candidates. It covers mathematical models, computational workflows, and optimization strategies such as Pareto-based and physics-based approaches.
Sections also discuss challenges in navigating ultra-large chemical libraries and present practical case studies that demonstrate real-world applications. Edited by leading researchers, the book provides authoritative insights suited for graduate students, researchers, and industry professionals. Users will be empowered by the latest tools and knowledge to innovate drug discovery pipelines and support the development of precision medicines and foster advancements in pharmaceutical sciences.
Sections also discuss challenges in navigating ultra-large chemical libraries and present practical case studies that demonstrate real-world applications. Edited by leading researchers, the book provides authoritative insights suited for graduate students, researchers, and industry professionals. Users will be empowered by the latest tools and knowledge to innovate drug discovery pipelines and support the development of precision medicines and foster advancements in pharmaceutical sciences.
- Presents comprehensive AI-driven virtual screening methods that enhance efficiency in drug discovery
- Explains the integration of machine learning, deep learning, and physics-based optimization techniques
- Covers ligand-based and structure-based virtual screening with practical case studies
- Highlights advancements in generative AI and active learning for molecular design
- Addresses challenges and solutions in screening ultra-large chemical libraries
Pharmaceutical Scientists; Computational Chemists; Medicinal Chemists; Graduate students
1. Introduction: Integrating AI and Virtual Screening in Modern Drug Discovery
2. AI-Driven Approaches in Virtual Screening: An Overview
3. AI in Ligand-Based Virtual Screening
4. AI in Structure-Based Virtual Screening
5. Generative AI for Molecular Design and Virtual Screening
6. Optimizing Virtual Screening Scores through Artificial Intelligence
7. Integrating Active Learning with Virtual Screening for Smarter Drug Discovery
8. Navigating Ultra-Large Chemical Libraries: Challenges and AI-Enabled Solutions
9. Pareto-Based Optimization Strategies in Machine Learning and AI-Driven Models
10.Free Energy and Physics-Based Optimization: Enhancing Accuracy in Virtual Screening / Refining Virtual Screening through Physics-Based and Hybrid AI Methods
11. Multi-Method Virtual Screening: Enhancing Predictive Accuracy and Reliability in Drug Discovery
12. Integration of Fragment-Based Drug Design (FBDD) with Virtual Screening
13. Pharmacophore Modeling Enhanced by Neural and Subgraph Matching Techniques
14. Next-Generation Target Modeling and AI-Enhanced Structure-Based Screening: Bridging Innovation with Industrial Applications
15. AI-Driven Activity / ADMET / Property Prediction
2. AI-Driven Approaches in Virtual Screening: An Overview
3. AI in Ligand-Based Virtual Screening
4. AI in Structure-Based Virtual Screening
5. Generative AI for Molecular Design and Virtual Screening
6. Optimizing Virtual Screening Scores through Artificial Intelligence
7. Integrating Active Learning with Virtual Screening for Smarter Drug Discovery
8. Navigating Ultra-Large Chemical Libraries: Challenges and AI-Enabled Solutions
9. Pareto-Based Optimization Strategies in Machine Learning and AI-Driven Models
10.Free Energy and Physics-Based Optimization: Enhancing Accuracy in Virtual Screening / Refining Virtual Screening through Physics-Based and Hybrid AI Methods
11. Multi-Method Virtual Screening: Enhancing Predictive Accuracy and Reliability in Drug Discovery
12. Integration of Fragment-Based Drug Design (FBDD) with Virtual Screening
13. Pharmacophore Modeling Enhanced by Neural and Subgraph Matching Techniques
14. Next-Generation Target Modeling and AI-Enhanced Structure-Based Screening: Bridging Innovation with Industrial Applications
15. AI-Driven Activity / ADMET / Property Prediction
- Edition: 1
- Latest edition
- Published: September 1, 2026
- Language: English
VA
Vivek Asati
Dr. Vivek Asati presently work as Associate Professor in the Department of Pharmaceutical Chemistry, ISF College of Pharmacy, Moga (Punjab), India. He previously worked as research associate in the Department of Pharmaceutical Sciences, Dr H.S. Gour University, Sagar (MP). He completed his PhD from the Institute of Pharmaceutical Sciences, GGV, Bilaspur. He has both research and industry experience gained at several organizations. His research areas include computer-aided drug designing and synthesis of various small molecule inhibitors. Dr. Asati has published research papers, book chapters, reviews in various peer-reviewed journals and presented own works at several national and international conferences. He Guided several M Pharm and PhD students and published patent.
Affiliations and expertise
Associate Professor, Department of Pharmaceutical Chemistry, ISF College of Pharmacy, Moga (Punjab), IndiaGG
G.D. Gupta
Prof. (Dr.) G. D. Gupta is currently working as Director-cum-Principal, ISF College of Pharmacy (An Autonomous College), Moga and NAAC Accredited "A" Grade College. He did his pharmaceutical education, both B. Pharm. (1993) and M. Pharm. (1995) from Dr. H.S. Gaur Vishwavidyalaya (Central University) Sagar, MP and Ph.D. (2000) from Department of Pharmaceutical Sciences, Devi Ahilya Vishwavidyalaya, Indore. Recently, Dr. Gupta received one of the Prestigious awards as Principal of the Year 2021 by APTI at Mysure during 25th APTI national convention APTICON.
He has contributed more than two decades of dedicated service towards Pharmaceutical Education and Research. Prof. Gupta is a prolific writer of Professional books, and authored 19 books, published research papers 107 Publications in various reputed peer-reviewed journals, encompassing 42 Review Articles Besides he has been instrumental in getting 5 design Patents and 02 filed patents. 3 transfer technology and received research projects from many professional bodies such as AICTE, DST, DBT, CSIR as Principal Investigator, Co-PI and coordinator.
He received grants from DST, DBT, and AICTE under various projects. He has guided 14 doctoral and 98 postgraduate research projects students. His prime areas of expertise and interest have been Pharmaceutics conventional and Novel Drug Delivery system. He has a widely traveled and shared his experience through more than 100 invited talks at prestigious forums in India and abroad.
Dr. Gupta and his research team have also presented more than 125 Papers in various conferences/Symposia in India and abroad. Many papers have been awarded with "Best Paper Award”. He is a member of the Editorial Board and Advisory committee of various National and international journal repute.
His contributions have fetched him several National and International awards Education Excellence Award, Best Poster Paper Award (APTI), MAN OF THE YEAR -2000 from American Biographical Institute, USA, Best Director Award by Society of Pharmaceutical Education and Research awarded as Principal of the Year Award 2016. Best Director Award by EET CRS, 5th Faculty Branding Awards 2017, Eminent Scientist Award by Nirali Prakashan, 2019, Atal Samrasta Award by India Society of International Auditoria, Nepal on Dec. 25, 2019, SPER Fellowship award by SPER during SPER 9th Annual Conference and Exhibition held at AKS University, Satna 2020, received National award as “Eminent Academic Leader – 2020” by International Institute of organization Research and also recognized as Fellow Member Award in 2021. Dr. Gupta is also recipient of many other awards.
Affiliations and expertise
Director-cum-Principal, ISF College of Pharmacy (An Autonomous College), Moga and NAAC Accredited "A" Grade College, India