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Theoretical Prediction of Hydrogen-Bond Basicity pKBHXUsing Quantum Chemical Topology Descriptors

https://doi.org/10.1021/ci400657c
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Outgoing claims: the papers this work cites, builds on, or argues with.

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The Hydrogen-Bond Basicity pKHB Scale of Peroxides and Ethers
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Theoretical Prediction of the Hydrogen-Bond Basicity pKHB
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A Theoretical Evaluation of the pKHB and Δ$H{{{\,\ominus}\hfill \atop {\rm HB}\hfill}}}$ Hydrogen‐Bond Scales of Nitrogen Bases
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Atomic Properties of Amino Acids: Computed Atom Types as a Guide for Future Force‐Field Design
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Hydrogen bonding. 31. Construction of a scale of solute effective or summation hydrogen‐bond basicity
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Helix capping
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Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential
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The use of characteristic volumes to measure cavity terms in reversed phase liquid chromatography
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Fragment-based drug discovery
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MORPHY, a program for an automated “atoms in molecules” analysis
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Correlations between molecular electrostatic potentials and some experimentally-based indices of reactivity
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Do enthalpy and entropy distinguish first in class from best in class?
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Atoms in molecules investigation of the pKHB basicity scale: electrostatic and covalent effects in hydrogen bonding
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Quantitative estimation of hydrogen bond contribution to permeability and absorption processes of some chemicals and drugs
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Application of hydrogen bonding calculations in property based drug design
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The Most Common Chemical Replacements in Drug-Like Compounds
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The Quest for Bioisosteric Replacements
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Quantum Isostere Database: A Web-Based Tool Using Quantum Chemical Topology To Predict Bioisosteric Replacements for Drug Design
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Theoretical Prediction of Hydrogen Bond Strength for Use in Molecular Modeling
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Hydrogen-bonded complex formation with 5-fluoroindole. Applications of the pKHB scale
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Studies of hydrogen-bonded complex formation with p-fluorophenol. V. Linear free energy relationships with OH reference acids
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Intramolecular Hydrogen Bonding in Medicinal Chemistry
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A Medicinal Chemist’s Guide to Molecular Interactions
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Recent Developments in Fragment-Based Drug Discovery
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The p K BHX Database: Toward a Better Understanding of Hydrogen-Bond Basicity for Medicinal Chemists
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Three-Dimensional Pharmacophore Methods in Drug Discovery
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Correlations between the solvent hydrogen-bond-donating parameter .alpha. and the calculated molecular surface electrostatic potential
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inferredcites →https://doi.org/10.1021/jo050535gopenalex-snapshot
An Enthalpic Scale of Hydrogen-Bond Basicity. 3. Ammonia, Primary, Secondary, and Tertiary Amines
inferredcites →https://doi.org/10.1021/jp048147qopenalex-snapshot
Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions
inferredcites →https://doi.org/10.1021/jp050536copenalex-snapshot
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
inferredcites →https://doi.org/10.1021/la980991iopenalex-snapshot
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inferredcites →https://doi.org/10.1039/a706696aopenalex-snapshot
Hydrogen-bond basicity pKHB scale of six-membered aromatic N-heterocycles
inferredcites →https://doi.org/10.1039/a800902copenalex-snapshot
Structure and molecular interactions of anti-thyroid drugs. Part 2. Electron donor properties of carbimazole 1
inferredcites →https://doi.org/10.1039/a904357hopenalex-snapshot
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Scales of solute hydrogen-bonding: their construction and application to physicochemical and biochemical processes
inferredcites →https://doi.org/10.1039/p29900000521openalex-snapshot
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inferredcites →https://doi.org/10.1039/p29920002091openalex-snapshot
Hydrogen-bond basicity of secondary and tertiary amides, carbamates, ureas and lactams
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inferredcites →https://doi.org/10.1093/oso/9780198551683.001.0001openalex-snapshot
Atoms in Molecules
inferredcites →https://doi.org/10.1111/j.1747-0285.2009.00880.xopenalex-snapshot
A Thermodynamic Approach to the Affinity Optimization of Drug Candidates
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Family-independent relationships between computed molecular surface quantities and solute hydrogen bond acidity/basicity and solute-induced methanol O–H infrared frequency shifts
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