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 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

Chapter 16 Cheminformatics: At the Crossroad of Eras