{"product_id":"computational-methods-for-rational-drug-design-isbn-9781394249169","title":"Computational Methods for Rational Drug Design","description":"\u003cp\u003e\u003cb\u003eComprehensive resource covering computational tools and techniques for the development of cost-effective drugs to combat diseases, with specific disease examples\u003c\/b\u003e \u003c\/p\u003e\u003cp\u003e\u003ci\u003eComputational Methods for Rational Drug Design\u003c\/i\u003e covers the tools and techniques of drug design with applications to the discovery of small molecule-based therapeutics, detailing methodologies and practical applications and addressing the challenges of techniques like AI\/ML and drug design for unknown receptor structures. Divided into 23 chapters, the contributors address various cutting-edge areas of therapeutic importance such as neurodegenerative disorders, cancer, multi-drug resistant bacterial infections, inflammatory diseases, and viral infections. \u003c\/p\u003e\u003cp\u003eEdited by a highly qualified academic with significant research contributions to the field, \u003ci\u003eComputational Methods for Rational Drug Design\u003c\/i\u003e explores topics including: \u003c\/p\u003e\u003cul\u003e\n\u003cli\u003eComputer-assisted methods and tools for structure- and ligand-based drug design, virtual screening and lead discovery, and ADMET and physicochemical assessments\u003c\/li\u003e\n\u003cli\u003eIn silico and pharmacophore modeling, fragment-based design, de novo drug design and scaffold hopping, network-based methods and drug discovery\u003c\/li\u003e\n\u003cli\u003eRational design of natural products, peptides, enzyme inhibitors, drugs for neurodegenerative disorders, anti-inflammatory therapeutics, antibacterials for multi-drug resistant infections, and antiviral and anticancer therapeutics\u003c\/li\u003e\n\u003cli\u003eProtac and protide strategies in drug design, intrinsically disordered proteins (IDPs) in drug discovery and lung cancer treatment through ALK receptor-targeted drug metabolism and pharmacokinetics\u003c\/li\u003e\n\u003c\/ul\u003e \u003cp\u003eHelping readers seamlessly navigate the challenges of drug design, \u003ci\u003eComputational Methods for Rational Drug Design\u003c\/i\u003e is an essential reference for pharmaceutical and medicinal chemists, biochemists, pharmacologists, and phytochemists, along with molecular modeling and computational drug discovery professionals. \u003c\/p\u003e\u003cp\u003eList of Contributors xxi\u003c\/p\u003e \u003cp\u003ePreface xxvii\u003c\/p\u003e \u003cp\u003e\u003cb\u003e1 Molecular Modeling and Drug Design 1\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eMonalisa Kesh, Abhirup Ghosh, and Diptanil Biswas\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e1.1 Introduction 1\u003c\/p\u003e \u003cp\u003e1.2 Types of Molecular Models 4\u003c\/p\u003e \u003cp\u003e1.3 Computational Methods in Drug Discovery 7\u003c\/p\u003e \u003cp\u003e1.4 Potential Use and Application of AI in Drug Designing 12\u003c\/p\u003e \u003cp\u003e1.5 Limitations of Current Methods 14\u003c\/p\u003e \u003cp\u003e1.6 Case Studies 16\u003c\/p\u003e \u003cp\u003e1.7 Molecular Docking 17\u003c\/p\u003e \u003cp\u003e1.8 Conclusion and Future Works 19\u003c\/p\u003e \u003cp\u003eReferences 20\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2 Bioactive Small Molecules and Drug Discovery 25\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eAshish Shah, Vaishali Patel, Sathiaseelan Perumal, Riddhi Dave, Neha Zachariah, Ghanshyam Parmar, and Jay Mukesh Chudasama\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e2.1 Introduction 25\u003c\/p\u003e \u003cp\u003e2.2 Importance of Computational Methods in Bioactive Small-Molecules Discovery 26\u003c\/p\u003e \u003cp\u003e2.3 Natural Products in Bioactive Small-Molecule Discovery 30\u003c\/p\u003e \u003cp\u003e2.4 Role of Density Functional Theory (DFT) Studies in Bioactive Small-Molecule Discovery 33\u003c\/p\u003e \u003cp\u003e2.5 Application of DFT to Bioactive Small Molecules 34\u003c\/p\u003e \u003cp\u003e2.6 Factors Affecting the Choice of Bioactive Molecules in Drug Discovery 36\u003c\/p\u003e \u003cp\u003e2.7 Conclusion 43\u003c\/p\u003e \u003cp\u003eReferences 43\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3 Novel Drug Targets for Small Molecule-based Drug Discovery 49\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eRaghu Ram Achar, Ipsita Panigrahi, Aditi Singh, N. Chandana, and Shivananju Nanjunda Swamy\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e3.1 Introduction 49\u003c\/p\u003e \u003cp\u003e3.2 Drug Target Identification 51\u003c\/p\u003e \u003cp\u003e3.3 Classification of Novel Drug Targets 53\u003c\/p\u003e \u003cp\u003e3.4 Small Molecules as Drugs 57\u003c\/p\u003e \u003cp\u003e3.5 Conclusion 60\u003c\/p\u003e \u003cp\u003eReferences 65\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4 Computer-assisted Methods and Tools for Structure- and Ligand-based Drug Design 69\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eSaurav Kumar Mishra, Sneha Roy, Tabsum Chhetri, and John J. Georrge\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e4.1 Introduction 69\u003c\/p\u003e \u003cp\u003e4.2 Structure-Based Drug Discovery Concept 69\u003c\/p\u003e \u003cp\u003e4.3 Ligand-Based Drug Discovery Concept 81\u003c\/p\u003e \u003cp\u003e4.4 Structure- and Ligand-Based Assisted Studies 84\u003c\/p\u003e \u003cp\u003e4.5 Advancement and Challenges in SBDD and LBDD 90\u003c\/p\u003e \u003cp\u003e4.6 Conclusion 90\u003c\/p\u003e \u003cp\u003eReferences 91\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5 Virtual Screening and Lead Discovery 97\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eNisha Kumari Singh, Nigam Jyoti Maiti, Manshi Mishra, Shantanu Raj, Gourav Rakshit, Rahul Ghosh, and Sharanya Roy\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e5.1 Introduction to Virtual Screening and Lead Discovery 97\u003c\/p\u003e \u003cp\u003e5.2 Molecular Targets and Biomolecular Structures 99\u003c\/p\u003e \u003cp\u003e5.3 Virtual Screening Approaches 99\u003c\/p\u003e \u003cp\u003e5.4 Databases and Compound Collections 101\u003c\/p\u003e \u003cp\u003e5.5 Molecular Docking 102\u003c\/p\u003e \u003cp\u003e5.6 Pharmacophore Modeling 104\u003c\/p\u003e \u003cp\u003e5.7 Quantitative Structure–Activity Relationship (QSAR) 105\u003c\/p\u003e \u003cp\u003e5.8 Machine Learning and AI in Virtual Screening 107\u003c\/p\u003e \u003cp\u003e5.9 Hit-to-Lead Optimization 109\u003c\/p\u003e \u003cp\u003e5.10 Case Studies and Examples 112\u003c\/p\u003e \u003cp\u003e5.11 Challenges and Future Directions 114\u003c\/p\u003e \u003cp\u003e5.12 Ethical and Regulatory Considerations 116\u003c\/p\u003e \u003cp\u003e5.13 Conclusion 116\u003c\/p\u003e \u003cp\u003eReferences 117\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6 ADMET and Physicochemical Assessments in Drug Design 123\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eUlviye Acar Çevik, Ayşen Işik, and Abdüllatif Karakaya\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e6.1 ADMET 123\u003c\/p\u003e \u003cp\u003e6.2 Physicochemical Assessments 135\u003c\/p\u003e \u003cp\u003eReferences 144\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7 \u003ci\u003eIn Silico\u003c\/i\u003e Modeling and Drug Design 153\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eSonali S. Shinde, Sanket S. Rathod, and Sohan S. Chitlange\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e7.1 Introduction 153\u003c\/p\u003e \u003cp\u003e7.2 Target Identification 154\u003c\/p\u003e \u003cp\u003e7.3 Computer-Aided Drug Design 156\u003c\/p\u003e \u003cp\u003e7.4 ADMET Assessment 160\u003c\/p\u003e \u003cp\u003e7.5 Conclusion 160\u003c\/p\u003e \u003cp\u003eReferences 161\u003c\/p\u003e \u003cp\u003e\u003cb\u003e8 Pharmacophore Modeling in Drug Design 167\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eRahul Ghosh, Sharanya Roy, Gourav Rakshit, Nisha Kumari Singh, and Nigam Jyoti Maiti\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e8.1 Introduction 167\u003c\/p\u003e \u003cp\u003e8.2 Essential Concepts in Pharmacophore Hypothesis Generation 170\u003c\/p\u003e \u003cp\u003e8.3 Diverse Approaches to Pharmacophore Modeling 173\u003c\/p\u003e \u003cp\u003e8.4 Application of Pharmacophore Modeling 176\u003c\/p\u003e \u003cp\u003e8.5 Emerging Trends in Pharmacophore Model Development 180\u003c\/p\u003e \u003cp\u003e8.6 Case Studies 183\u003c\/p\u003e \u003cp\u003e8.7 Challenges in Pharmacophore Modeling 186\u003c\/p\u003e \u003cp\u003e8.8 Conclusion 187\u003c\/p\u003e \u003cp\u003eAcknowledgments 188\u003c\/p\u003e \u003cp\u003eReferences 188\u003c\/p\u003e \u003cp\u003e\u003cb\u003e9 Scaffold Hopping and De Novo Drug Design 195\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eShrimanti Chakraborty, Soumi Chakraborty, Biprajit Sarkar, Rahul Ghosh, Sharanya Roy, Nisha Kumari Singh, and Gourav Rakshit\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e9.1 Introduction 195\u003c\/p\u003e \u003cp\u003e9.2 Scaffold Hopping 196\u003c\/p\u003e \u003cp\u003e9.3 De Novo Drug Design 201\u003c\/p\u003e \u003cp\u003e9.4 Results and Discussion 211\u003c\/p\u003e \u003cp\u003e9.5 Software Tools for SH (Scaffold Hopping) and De Novo Design Selection 214\u003c\/p\u003e \u003cp\u003e9.6 Case Study 214\u003c\/p\u003e \u003cp\u003e9.7 Conclusion 215\u003c\/p\u003e \u003cp\u003eReferences 216\u003c\/p\u003e \u003cp\u003e\u003cb\u003e10 Fragment-based Drug Design and Drug Discovery 221\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eAndré M. Oliveira and Mithun Rudrapal\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e10.1 Introduction 221\u003c\/p\u003e \u003cp\u003e10.2 The Process of Finding Fragments 222\u003c\/p\u003e \u003cp\u003e10.3 FBDD Strategies 227\u003c\/p\u003e \u003cp\u003e10.4 Case Studies 228\u003c\/p\u003e \u003cp\u003e10.5 Conclusion and Future Perspectives 230\u003c\/p\u003e \u003cp\u003eReferences 232\u003c\/p\u003e \u003cp\u003e\u003cb\u003e11 AI\/ML Approaches in Drug Design 237\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eKevser Kübra Kırboğa\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e11.1 Introduction 237\u003c\/p\u003e \u003cp\u003e11.2 Traditional Drug Design Methods 237\u003c\/p\u003e \u003cp\u003e11.3 AI\/ML Landscape in Drug Design 239\u003c\/p\u003e \u003cp\u003e11.4 Ethics, Reliability, and Regulatory Issues 244\u003c\/p\u003e \u003cp\u003e11.5 Future Directions 246\u003c\/p\u003e \u003cp\u003e11.6 Conclusion 247\u003c\/p\u003e \u003cp\u003eReferences 247\u003c\/p\u003e \u003cp\u003e\u003cb\u003e12 Network-based Methods in Drug Discovery 255\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eGhanshyam Parmar, Ashish Shah, Jay Mukesh Chudasama, Priya Kashav, and Vanesa James\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e12.1 Introduction 255\u003c\/p\u003e \u003cp\u003e12.2 Network Pharmacology: Practical Guide 260\u003c\/p\u003e \u003cp\u003e12.3 Ayurveda and Traditional Indian Medicine 269\u003c\/p\u003e \u003cp\u003e12.4 Network Pharmacology in Herbal Remedies 273\u003c\/p\u003e \u003cp\u003e12.5 Conclusion and Future Prospects 277\u003c\/p\u003e \u003cp\u003eReferences 278\u003c\/p\u003e \u003cp\u003e\u003cb\u003e13 Rational Design of Natural Products for Drug Discovery 285\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eAnkita Kashyap, Anupam Sarma, Bhrigu Kumar Das, and Ashis Kumar Goswami\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e13.1 Introduction 285\u003c\/p\u003e \u003cp\u003e13.2 Natural Products for the Development of New Drugs 286\u003c\/p\u003e \u003cp\u003e13.3 Criteria for Selecting Natural Products for Drug Design 288\u003c\/p\u003e \u003cp\u003e13.4 Importance of Biodiversity in Sourcing Natural Products 288\u003c\/p\u003e \u003cp\u003e13.5 Structural Elucidation of Natural Products 289\u003c\/p\u003e \u003cp\u003e13.6 \u003ci\u003eIn Silico\u003c\/i\u003e Computational Tools for Rational Drug Discovery from Natural Sources 290\u003c\/p\u003e \u003cp\u003e13.7 Formulation Challenges with Natural Products 298\u003c\/p\u003e \u003cp\u003e13.8 Quality by Design (QbD) Approaches 300\u003c\/p\u003e \u003cp\u003e13.9 Conclusion 303\u003c\/p\u003e \u003cp\u003eReferences 304\u003c\/p\u003e \u003cp\u003e\u003cb\u003e14 Design of Enzyme Inhibitors in Drug Discovery 311\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eKoyel Kar\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e14.1 Introduction 311\u003c\/p\u003e \u003cp\u003e14.2 Importance of Enzyme Inhibition as a Strategy for Modulating Enzyme Activity 312\u003c\/p\u003e \u003cp\u003e14.3 Classification of Enzyme Inhibitors 312\u003c\/p\u003e \u003cp\u003e14.4 Strategies Employed in the Design and Development of Enzyme Inhibitors 314\u003c\/p\u003e \u003cp\u003e14.5 Limitations and Challenges 321\u003c\/p\u003e \u003cp\u003e14.6 Future Directions 321\u003c\/p\u003e \u003cp\u003e14.7 Conclusion 322\u003c\/p\u003e \u003cp\u003eReferences 322\u003c\/p\u003e \u003cp\u003e\u003cb\u003e15 Rational Design of Peptides and Protein Molecules in Drug Discovery 327\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eIpsa Padhy, Abanish Biswas, Chandan Nayak, and Tripti Sharma\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e15.1 Introduction 327\u003c\/p\u003e \u003cp\u003e15.2 Peptides as Therapeutics 328\u003c\/p\u003e \u003cp\u003e15.3 New Technologies for Peptide-Based Drug Discovery 344\u003c\/p\u003e \u003cp\u003e15.4 Computational Approaches in Peptide Drug Discovery 347\u003c\/p\u003e \u003cp\u003e15.5 Conclusion 350\u003c\/p\u003e \u003cp\u003eReferences 351\u003c\/p\u003e \u003cp\u003e\u003cb\u003e16 Rational Design of Drugs for Neurodegenerative Disorders 363\u003cbr\u003e \u003c\/b\u003e\u003ci\u003ePriyanka Kamaria\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e16.1 Introduction 363\u003c\/p\u003e \u003cp\u003e16.2 Common Mechanism of Neurodegeneration 364\u003c\/p\u003e \u003cp\u003e16.3 Brief Overview of Computational Methods in Drug Design 365\u003c\/p\u003e \u003cp\u003e16.4 Parkinson’s Disease as Prevalent Neurodegenerative Disorder 367\u003c\/p\u003e \u003cp\u003e16.5 Conclusion 382\u003c\/p\u003e \u003cp\u003eReferences 382\u003c\/p\u003e \u003cp\u003e\u003cb\u003e17 Rational Design of Anti-inflammatory Therapeutics 389\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eKratika Singh, Anmol Gupta, Irum Siddiqui, Ashapurna Sinha, Mukesh Kumar Patwa, and Urmila Singh\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e17.1 Introduction 389\u003c\/p\u003e \u003cp\u003e17.2 Navigating Inflammation and its Microenvironment 390\u003c\/p\u003e \u003cp\u003e17.3 The Demand for Advanced Anti-inflammatory Medications 393\u003c\/p\u003e \u003cp\u003e17.4 Natural Products Used for Anti-inflammatory Drug Development: Systematic Approach in Use of Different Animal Models for Evaluations 394\u003c\/p\u003e \u003cp\u003e17.5 Rational Design of Anti-inflammatory Agents 394\u003c\/p\u003e \u003cp\u003e17.6 Conclusion and Future Perspectives 397\u003c\/p\u003e \u003cp\u003eAuthors’ Contribution 397\u003c\/p\u003e \u003cp\u003eReferences 397\u003c\/p\u003e \u003cp\u003e\u003cb\u003e18 Rational Design of Antibacterial Agents for Multidrug-Resistant Infections 403\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eSathish Kumar Konidala, Podila Naresh, Risy Namratha Jamullamudi, Kamma Harsha Sri, Richie Rashmin Bhandare, and Afzal Basha Shaik\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e18.1 Introduction 403\u003c\/p\u003e \u003cp\u003e18.2 Treatment 404\u003c\/p\u003e \u003cp\u003e18.3 Antibacterial Resistance 405\u003c\/p\u003e \u003cp\u003e18.4 Medicinal Chemistry Strategies for the Design of Antibacterials Combating Multidrug-Resistant Bacterial Infections 408\u003c\/p\u003e \u003cp\u003e18.5 Summary and Conclusion 418\u003c\/p\u003e \u003cp\u003eReferences 418\u003c\/p\u003e \u003cp\u003e\u003cb\u003e19 Rational Design of Antiviral Therapeutics 423\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eSneha Dokhale, Samiksha Garse, Shine Devarajan, Vaishnavi Thakur, and Shaunak Kolhapure\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e19.1 Introduction to Antiviral Therapeutics 423\u003c\/p\u003e \u003cp\u003e19.2 Targets for Antiviral Therapeutics and Inhibition Strategies 427\u003c\/p\u003e \u003cp\u003e19.3 Rational Strategies for Antiviral Therapeutics 431\u003c\/p\u003e \u003cp\u003e19.4 Conclusion 437\u003c\/p\u003e \u003cp\u003eReferences 438\u003c\/p\u003e \u003cp\u003e\u003cb\u003e20 Rational Design of Anticancer Therapeutics 445\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eDebarupa Dutta Chakraborty and Prithviraj Chakraborty\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e20.1 Introduction 445\u003c\/p\u003e \u003cp\u003e20.2 Rational Design of Nanomedicine for Cancer Treatment 446\u003c\/p\u003e \u003cp\u003e20.3 The CAPIR Cascade: A Nanomedicine Strategy for Administering Cancer Medications 447\u003c\/p\u003e \u003cp\u003e20.4 Rational Regulation of Nanoparticle’s Physicochemical Characteristics 447\u003c\/p\u003e \u003cp\u003e20.5 Some Approaches of Rational Drug Design in Anticancer Theranostics 448\u003c\/p\u003e \u003cp\u003e20.6 Artificial Intelligence’s Progress in Anticancer Drug Development 450\u003c\/p\u003e \u003cp\u003e20.7 Conclusion 452\u003c\/p\u003e \u003cp\u003eReferences 452\u003c\/p\u003e \u003cp\u003e\u003cb\u003e21 PROTAC and ProTide Strategies in Drug Design 457\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eMaitreyee Mukherjee\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e21.1 Introduction 457\u003c\/p\u003e \u003cp\u003e21.2 Drug Design: Past to Present 458\u003c\/p\u003e \u003cp\u003e21.3 PROTAC Strategy in Drug Design 459\u003c\/p\u003e \u003cp\u003e21.4 Emergence of ProTide Technology in Drug Design 465\u003c\/p\u003e \u003cp\u003e21.5 Approaches of ProTides in Drug Development 466\u003c\/p\u003e \u003cp\u003e21.6 Implementation of ProTides as Nucleoside Analogs 470\u003c\/p\u003e \u003cp\u003e21.7 Conclusion 471\u003c\/p\u003e \u003cp\u003eReferences 471\u003c\/p\u003e \u003cp\u003e\u003cb\u003e22 Advancing Lung Cancer Treatment Through ALK Receptor-targeted Drug Metabolism and Pharmacokinetics 477\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eVivek Yadav, Shikha Goswami, Rajiv Kumar Tonk, and Mithun Rudrapal\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e22.1 Introduction 477\u003c\/p\u003e \u003cp\u003e22.2 ALK Receptor and Its Role 478\u003c\/p\u003e \u003cp\u003e22.3 Diagnostic Methods for ALK Rearranged NSCLC 479\u003c\/p\u003e \u003cp\u003e22.4 ALK Inhibitors Drug Development 481\u003c\/p\u003e \u003cp\u003e22.5 Drug Metabolism of Reported ALK Inhibitor 484\u003c\/p\u003e \u003cp\u003e22.6 Resistance and Mutations 487\u003c\/p\u003e \u003cp\u003e22.7 Conclusion 488\u003c\/p\u003e \u003cp\u003eConflict of Interest 488\u003c\/p\u003e \u003cp\u003eReferences 489\u003c\/p\u003e \u003cp\u003e\u003cb\u003e23 Targeting Intrinsically Disordered Proteins (IDPs) in Drug Discovery: Opportunities and Challenges 493\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eSridhar Vemulapalli\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e23.1 Introduction 493\u003c\/p\u003e \u003cp\u003e23.2 Properties and Significance of IDPs 493\u003c\/p\u003e \u003cp\u003e23.3 Challenges in Targeting IDPs 496\u003c\/p\u003e \u003cp\u003e23.4 Computational Tools for IDP Analysis 499\u003c\/p\u003e \u003cp\u003e23.5 Rational Design Approaches for IDP Inhibition 500\u003c\/p\u003e \u003cp\u003e23.6 Case Studies 505\u003c\/p\u003e \u003cp\u003e23.7 Future Directions 508\u003c\/p\u003e \u003cp\u003e23.8 Conclusions 509\u003c\/p\u003e \u003cp\u003eReferences 510\u003c\/p\u003e \u003cp\u003eIndex 519\u003c\/p\u003e  \u003cp\u003e\u003cb\u003eMithun Rudrapal, PhD, FIC, CChem (India)\u003c\/b\u003e is Associate Professor at the Department of Pharmaceutical Sciences at Vignan’s Foundation for Science, Technology \u0026amp; Research, Guntur, India. He has over a hundred publications in peer-reviewed international journals and more than a dozen books, including three with Wiley.    \u003c\/p\u003e\u003cp\u003e\u003cb\u003eComprehensive resource covering computational tools and techniques for the development of cost-effective drugs to combat diseases, with specific disease examples\u003c\/b\u003e \u003c\/p\u003e\u003cp\u003e\u003ci\u003eComputational Methods for Rational Drug Design\u003c\/i\u003e covers the tools and techniques of drug design with applications to the discovery of small molecule-based therapeutics, detailing methodologies and practical applications and addressing the challenges of techniques like AI\/ML and drug design for unknown receptor structures. Divided into 23 chapters, the contributors address various cutting-edge areas of therapeutic importance such as neurodegenerative disorders, cancer, multi-drug resistant bacterial infections, inflammatory diseases, and viral infections. \u003c\/p\u003e\u003cp\u003eEdited by a highly qualified academic with significant research contributions to the field, \u003ci\u003eComputational Methods for Rational Drug Design\u003c\/i\u003e explores topics including: \u003c\/p\u003e\u003cul\u003e\n\u003cli\u003eComputer-assisted methods and tools for structure- and ligand-based drug design, virtual screening and lead discovery, and ADMET and physicochemical assessments\u003c\/li\u003e\n\u003cli\u003eIn silico and pharmacophore modeling, fragment-based design, de novo drug design and scaffold hopping, network-based methods and drug discovery\u003c\/li\u003e\n\u003cli\u003eRational design of natural products, peptides, enzyme inhibitors, drugs for neurodegenerative disorders, anti-inflammatory therapeutics, antibacterials for multi-drug resistant infections, and antiviral and anticancer therapeutics\u003c\/li\u003e\n\u003cli\u003eProtac and protide strategies in drug design, intrinsically disordered proteins (IDPs) in drug discovery and lung cancer treatment through ALK receptor-targeted drug metabolism and pharmacokinetics\u003c\/li\u003e\n\u003c\/ul\u003e \u003cp\u003eHelping readers seamlessly navigate the challenges of drug design, \u003ci\u003eComputational Methods for Rational Drug Design\u003c\/i\u003e is an essential reference for pharmaceutical and medicinal chemists, biochemists, pharmacologists, and phytochemists, along with molecular modeling and computational drug discovery professionals.\u003c\/p\u003e","brand":"Wiley","offers":[{"title":"Default Title","offer_id":47988966719717,"sku":"NP9781394249169","price":249.0,"currency_code":"USD","in_stock":false}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/1842\/7735\/files\/9781394249169.jpg?v=1761782242","url":"https:\/\/k12savings.com\/products\/computational-methods-for-rational-drug-design-isbn-9781394249169","provider":"K12savings","version":"1.0","type":"link"}