Preface<br> <br>Volume 1:<br> <br>PART I. MOLECULAR DYNAMICS AND RELATED METHODS IN DRUG DISCOVERY<br>Binding Free Energy Calculations in Drug Discovery<br>Gaussian Accelerated Molecular Dynamics in Drug Discovery<br>MD Simulations for Drug-Target (Un)Binding Kinetics<br>Solvation Thermodynamics and its Competitive Saturation as a Paradigm of Co-Solvent Methods<br> <br>PART II. QUANTUM MECHANICS APPLICATION FOR DRUG DISCOVERY<br>QM/MM Approaches for Structure Based Drug Design: Techniques and Applications<br>Recent Advances in Practical Quantum Mechanics and Mixed-QM/MM Driven X-Ray Crystallography and Cryo-Electron Microscopy (Cryo-EM) and their Impact on Structure-Based Drug Discovery<br>Quantum-Mechanical Analyses of Interactions for Biochemical Applications<br> <br>PART III. ARTIFICIAL INTELLIGENCE IN PRE-CLINICAL DRUG DISCOVERY<br>The Role of Computer Aided Drug Design in Drug Discovery - An Introduction<br>AI-Based Protein Structure Predictions and their Implications in Drug Discovery<br>Deep Learning for the Structure-Based Binding Free Energy Prediction of Small Molecule Ligands<br>Using Artificial Intelligence for the De Novo Drug Design and Retrosynthesis<br>Reliability and Applicability Assessment for Machine Learning Models<br> <br>Volume 2:<br> <br>PART IV. CHEMICAL SPACE AND KNOWLEDGE BASED DRUG DISCOVERY<br>Enumerable Libraries and Accessible Chemical Space<br>Navigating Chemical Space<br>Visualization, Exploration, and Screening of Chemical Space in Drug Discovery<br>SAR Knowledge Based for Driving Drug Discovery<br>Cambridge Structural Database (CSD) - Drug Discovery through Data Mining and Knowledge Based Tools<br> <br>PART V. STRUCTURE-BASED VIRTUAL SCREENING USING DOCKING<br>Structure-Based Ultra-Large Scale Virtual Screenings<br>Community Benchmarking Exercises for Docking and Scoring<br> <br>PART VI. IN SILICO ADMET MODELLING<br>Advances in the Application of In Silico ADMET Models - An Industry Perspective<br> <br>PART VII. COMPUTATIONAL APPROACHES FOR NEW THERAPEUTIC MODALITIES<br>Modelling the Structures of Ternary Complexes Mediated by Molecular Glues<br>Free Energy Calculations in Covalent Drug Design<br> <br>PART VIII. COMPUTING TECHNOLOGIES DRIVING DRUG DISCOVERY<br>Orion® A Cloud-Native Molecular Design Platform<br>Cloud-Native Rendering Platform and GPUs Aid Drug Discovery<br>The Quantum Computing Paradigm