Halogen bonding in drug-like molecules: a computational and systematic study of the substituent effect
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Title
Halogen bonding in drug-like molecules: a computational and systematic study of the substituent effect
Authors
Keywords
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Journal
RSC Advances
Volume 6, Issue 66, Pages 61837-61847
Publisher
Royal Society of Chemistry (RSC)
Online
2016-06-16
DOI
10.1039/c6ra14837a
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Note: Only part of the references are listed.- Computer Modeling of Halogen Bonds and Other σ-Hole Interactions
- (2016) Michal H. Kolář et al. CHEMICAL REVIEWS
- σ-Hole Bond vs π-Hole Bond: A Comparison Based on Halogen Bond
- (2016) Hui Wang et al. CHEMICAL REVIEWS
- Halogen bonding: A powerful, emerging tool for constructing high-dimensional metal-containing supramolecular networks
- (2016) Bo Li et al. COORDINATION CHEMISTRY REVIEWS
- Targeting the protein backbone with aryl halides: systematic comparison of halogen bonding and π⋯π interactions using N-methylacetamide
- (2016) M. O. Zimmermann et al. MedChemComm
- Halogen Bonding in Supramolecular Chemistry
- (2015) Lydia C. Gilday et al. CHEMICAL REVIEWS
- The Bright Future of Unconventional σ/π-Hole Interactions
- (2015) Antonio Bauzá et al. CHEMPHYSCHEM
- Fluorines in tetrafluoromethane as halogen bond donors: Revisiting address the nature of the fluorine'sσhole
- (2015) Arpita Varadwaj et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Evaluating the Potential of Halogen Bonding in Molecular Design: Automated Scaffold Decoration Using the New Scoring Function XBScore
- (2015) Markus O. Zimmermann et al. Journal of Chemical Information and Modeling
- Molecular recognition of thiaclopride by Aplysia californica AChBP: new insights from a computational investigation
- (2015) Zakaria Alamiddine et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Revealing halogen bonding interactions with anomeric systems: An ab initio quantum chemical studies
- (2015) Rabindranath Lo et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions
- (2015) Zhuo Yang et al. JOURNAL OF MOLECULAR MODELING
- Cooperative effects between halogen bonds and pnicogen bonds in XBr∙∙∙OFH2P∙∙∙NH3 (X = F, Cl, CN, NC, OH, and NO2) complexes
- (2015) Qiang Zhao JOURNAL OF MOLECULAR MODELING
- Perspectives of Halogen Bonding Description in Scoring Functions and QSAR/QSPR: Substituent Effects in Aromatic Core
- (2015) Oleg I. Titov et al. Molecular Informatics
- Modulation of the Interaction between a Peptide Ligand and a G Protein-Coupled Receptor by Halogen Atoms
- (2015) Mònica Rosa et al. ACS Medicinal Chemistry Letters
- Non-additivity of F substituent in enhancing the halogen bond in C6H5I⋯NCH
- (2015) Qingjie Tang et al. Computational and Theoretical Chemistry
- Orthogonal halogen and hydrogen bonds involving a peptide bond model
- (2014) Vera Vasylyeva et al. CRYSTENGCOMM
- Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches
- (2014) Amanda Li et al. Journal of Chemical Theory and Computation
- Thermodynamic and Structural Characterization of Halogen Bonding in Protein–Ligand Interactions: A Case Study of PDE5 and Its Inhibitors
- (2014) Jing Ren et al. JOURNAL OF MEDICINAL CHEMISTRY
- Substituent effects on cooperativity of pnicogen bonds
- (2014) Mehdi D. Esrafili et al. JOURNAL OF MOLECULAR MODELING
- Practical crystal engineering using halogen bonding: A hierarchy based on calculated molecular electrostatic potential surfaces
- (2014) Christer B. Aakeröy et al. JOURNAL OF MOLECULAR STRUCTURE
- Cooperativity of Halogen, Chalcogen, and Pnictogen Bonds in Infinite Molecular Chains by Electronic Structure Theory
- (2014) Janine George et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Force Field Model of Periodic Trends in Biomolecular Halogen Bonds
- (2014) Matthew R. Scholfield et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Statistical analysis of σ-holes: a novel complementary view on halogen bonding
- (2014) Michal H. Kolář et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole
- (2014) Michal Kolář et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The cooperativity between the σ-hole and π-hole interactions in the ClO···XONO2/XONO···NH3 (X = Cl, Br, I) complexes
- (2014) Ting Lang et al. STRUCTURAL CHEMISTRY
- Modulation of Aldose Reductase Inhibition by Halogen Bond Tuning
- (2013) Jindřich Fanfrlík et al. ACS Chemical Biology
- Halogen bonding at the ATP binding site of protein kinases: Preferred geometry and topology of ligand binding
- (2013) Jarosław Poznański et al. BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS
- Halogen Bonding: An Interim Discussion
- (2013) Peter Politzer et al. CHEMPHYSCHEM
- Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences
- (2013) Art D. Bochevarov et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Targeting Histidine Side Chains in Molecular Design through Nitrogen–Halogen Bonds
- (2013) Andreas Lange et al. Journal of Chemical Information and Modeling
- Halogen Interactions in Protein–Ligand Complexes: Implications of Halogen Bonding for Rational Drug Design
- (2013) Suman Sirimulla et al. Journal of Chemical Information and Modeling
- Halogen Bond: Its Role beyond Drug–Target Binding Affinity for Drug Discovery and Development
- (2013) Zhijian Xu et al. Journal of Chemical Information and Modeling
- Halogen Bonds: Benchmarks and Theoretical Analysis
- (2013) Sebastian Kozuch et al. Journal of Chemical Theory and Computation
- NBO 6.0: Natural bond orbital analysis program
- (2013) Eric D. Glendening et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Substituent Effects on the Cooperativity of Halogen Bonding
- (2013) Mohammad Solimannejad et al. JOURNAL OF PHYSICAL CHEMISTRY A
- On the Physical Nature of Halogen Bonds: A QTAIM Study
- (2013) Olga A. Syzgantseva et al. JOURNAL OF PHYSICAL CHEMISTRY A
- New Insights on the Molecular Recognition of Imidacloprid with Aplysia californica AChBP: A Computational Study
- (2013) José P. Cerón-Carrasco et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Are Halogen Bonded Structures Electrostatically Driven?
- (2013) Anthony J. Stone JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- CCSD(T) level interaction energy for halogen bond between pyridine and substituted iodobenzenes: origin and additivity of substituent effects
- (2013) Seiji Tsuzuki et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Hydrogen and halogen bonds are ruled by the same mechanisms
- (2013) Sławomir J. Grabowski PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Halogen bonding and other σ-hole interactions: a perspective
- (2013) Peter Politzer et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The relative roles of electrostatics and dispersion in the stabilization of halogen bonds
- (2013) Kevin E. Riley et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Definition of the halogen bond (IUPAC Recommendations 2013)
- (2013) Gautam R. Desiraju et al. PURE AND APPLIED CHEMISTRY
- The Pnicogen Bond: Its Relation to Hydrogen, Halogen, and Other Noncovalent Bonds
- (2012) Steve Scheiner ACCOUNTS OF CHEMICAL RESEARCH
- The σ-Hole Phenomenon of Halogen Atoms Forms the Structural Basis of the Strong Inhibitory Potency of C5 Halogen Substituted Glucopyranosyl Nucleosides towards Glycogen Phosphorylase b
- (2012) Anastasia L. Kantsadi et al. ChemMedChem
- Halogen bonding at work: recent applications in synthetic chemistry and materials science
- (2012) Franck Meyer et al. CRYSTENGCOMM
- Detailed comparison of the pnicogen bond with chalcogen, halogen, and hydrogen bonds
- (2012) Steve Scheiner INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- ZINC: A Free Tool to Discover Chemistry for Biology
- (2012) John J. Irwin et al. Journal of Chemical Information and Modeling
- Using halogen bonds to address the protein backbone: a systematic evaluation
- (2012) Rainer Wilcken et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology
- (2012) Rainer Wilcken et al. JOURNAL OF MEDICINAL CHEMISTRY
- Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds
- (2012) Kevin E. Riley et al. JOURNAL OF MOLECULAR MODELING
- Halogen Bonding at the Active Sites of Human Cathepsin L and MEK1 Kinase: Efficient Interactions in Different Environments
- (2011) Leo A. Hardegger et al. ChemMedChem
- Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors
- (2011) Zhijian Xu et al. JOURNAL OF MEDICINAL CHEMISTRY
- Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine
- (2011) Kevin E. Riley et al. JOURNAL OF MOLECULAR MODELING
- σ-Holes, π-holes and electrostatically-driven interactions
- (2011) Jane S. Murray et al. JOURNAL OF MOLECULAR MODELING
- Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory
- (2011) Yirong Mo et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Substituent effects in halogen bonding complexes between aromatic donors and acceptors: a comprehensive ab initio study
- (2011) Antonio Bauzá et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions
- (2010) Leo A. Hardegger et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Halogen Bonds Form the Basis for Selective P-TEFb Inhibition by DRB
- (2010) Sonja Baumli et al. CHEMISTRY & BIOLOGY
- Halogen Atoms in the Modern Medicinal Chemistry: Hints for the Drug Design
- (2010) Marcelo Hernandes et al. CURRENT DRUG TARGETS
- Revealing Noncovalent Interactions
- (2010) Erin R. Johnson et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Halogen bonding: an electrostatically-driven highly directional noncovalent interaction
- (2010) Peter Politzer et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Properties of halogen atoms for representing intermolecular electrostatic interactions related to halogen bonding and their substituent effects
- (2009) Hajime Torii et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Chalcogen Bond: A Sister Noncovalent Bond to Halogen Bond
- (2009) Weizhou Wang et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Halogen–water–hydrogen bridges in biomolecules
- (2009) Peng Zhou et al. JOURNAL OF STRUCTURAL BIOLOGY
- Blue shifts vs red shifts in σ-hole bonding
- (2008) Jane S. Murray et al. JOURNAL OF MOLECULAR MODELING
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