Computational Drug Discovery – Methods and Applications

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