Cheminformatics: At the crossroad of eras

Chapter 1 Hybrid QM/MM Methods: Treating Electronic Phenomena in Very Large Molecular Systems

Chapter 2 Structure, Thermodynamics and Energetics of Drug-DNA Interactions: Computer Modeling and Experiment

Chapter 3 Formation of DNA Lesions, its Prevention and Repair

Chapter 4 DNA Dependent DNA Polymerases as Targets for Low-Weight Molecular Inhibitors: State of Art and Prospects of Rational Design

Chapter 5 Molecular Structures, Relative Stability, and Proton Affinities of Nucleotides: Broad View and Novel Findings

Chapter 6 Quantum Chemical Approaches in Modeling the Structure of DNA Quadruplexes and Their Interaction with Metal Ions and Small Molecules

Chapter 7 Density Functional Theory Calculations of Enzyme–Inhibitor Interactions in Medicinal Chemistry and Drug Design

Chapter 8 Molecular Dynamics Simulations of Lipid Bilayers with Incorporated Peptides

Chapter 9 Polyphenol Glycosides as Potential Remedies in Kidney Stones Therapy. Experimental Research Supported by Computational Studies

Chapter 10 Quantum-Chemical Investigation of Epoxidic Compounds Transformation. Application for In Vitro and In Vivo Processes Modeling

Chapter 11 Computational Toxicology in Drug Discovery: Opportunities and Limitations

Chapter 12 Consensus Drug Design Using IT Microcosm

Chapter 13 Continuous Molecular Fields Approach Applied to Structure-Activity Modeling

Chapter 14 Quantitative Structure-Property Relationship Analysis of Drugs’ Pharmacokinetics Within the Framework of Biopharmaceutics Classification System Using Simplex Representation of Molecular Structure

Chapter 15 (How to) Profit from Molecular Dynamics-based Ensemble Docking