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