Looking Back, Looking Forward at Halogen Bonding in Drug Discovery

Halogen Bonding in Nucleic Acid Complexes

(2017) Michal H. Kolář et al.   JOURNAL OF MEDICINAL CHEMISTRY

The Role of the Hydroxyl Group in Propofol–Protein Target Recognition: Insights from ONIOM Studies

(2017) Ling Qiu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock Vina

(2016) Mathew R. Koebel et al.   Journal of Cheminformatics

Halogen-directed drug design for Alzheimer’s disease: a combined density functional and molecular docking study

(2016) Adhip Rahman et al.   SpringerPlus

Repositioning organohalogen drugs: a case study for identification of potent B-Raf V600E inhibitors via docking and bioassay

(2016) Yisu Li et al.   Scientific Reports

The Important Role of Halogen Bond in Substrate Selectivity of Enzymatic Catalysis

(2016) Shuiqin Jiang et al.   Scientific Reports

Computational Tools To Model Halogen Bonds in Medicinal Chemistry

(2015) Melissa Coates Ford et al.   JOURNAL OF MEDICINAL CHEMISTRY

Applications of Fluorine in Medicinal Chemistry

(2015) Eric P. Gillis et al.   JOURNAL OF MEDICINAL CHEMISTRY

Orthogonal halogen and hydrogen bonds involving a peptide bond model

(2014) Vera Vasylyeva et al.   CRYSTENGCOMM

Unstable, Metastable, or Stable Halogen Bonding Interaction Involving Negatively Charged Donors? A Statistical and Computational Chemistry Study

(2014) Zhuo Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The enhancing effects of group V σ-hole interactions on the F⋯O halogen bond

(2014) Wei Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen bonding in complexes of proteins and non-natural amino acids

(2013) Sunčica Z. Borozan et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

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

The Stabilization Effect of Dielectric Constant and Acidic Amino Acids on Arginine–Arginine (Arg–Arg) Pairings: Database Survey and Computational Studies

(2013) Zhengyan Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Definition of the halogen bond (IUPAC Recommendations 2013)

(2013) Gautam R. Desiraju et al.   PURE AND APPLIED CHEMISTRY

On Extension of the Current Biomolecular Empirical Force Field for the Description of Halogen Bonds

(2012) Michal Kolář et al.   Journal of Chemical Theory and Computation

AMBER Empirical Potential Describes the Geometry and Energy of Noncovalent Halogen Interactions Better than Advanced Semiempirical Quantum Mechanical Method PM6-DH2X

(2012) Mahmoud A. A. Ibrahim   JOURNAL OF PHYSICAL CHEMISTRY B

Halogen bonding (X-bonding): A biological perspective

(2012) Matthew R. Scholfield et al.   PROTEIN SCIENCE

A halogen-bonding correction for the semiempirical PM6 method

(2011) Jan Řezáč et al.   CHEMICAL PHYSICS LETTERS

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

The fluorine atom as a halogen bond donor, viz. a positive site

(2011) Pierangelo Metrangolo et al.   CRYSTENGCOMM

ATP Site-Directed Inhibitors of Protein Kinase CK2: An Update

(2011) S. Sarno et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Performance Assessment of Semiempirical Molecular Orbital Methods in Describing Halogen Bonding: Quantum Mechanical and Quantum Mechanical/Molecular Mechanical-Molecular Dynamics Study

(2011) Mahmoud A. A. Ibrahim   Journal of Chemical Information and Modeling

Molecular mechanical study of halogen bonding in drug discovery

(2011) Mahmoud A. A. Ibrahim   JOURNAL OF COMPUTATIONAL CHEMISTRY

Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors

(2011) Petr Dobeš et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

Semiempirical Quantum Mechanical Method PM6-DH2X Describes the Geometry and Energetics of CK2-Inhibitor Complexes Involving Halogen Bonds Well, While the Empirical Potential Fails

(2011) Petr Dobeš et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions

(2010) Leo A. Hardegger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Halogen bonding: A lump–hole interaction

(2010) Keiamars Eskandari et al.   CHEMICAL PHYSICS LETTERS

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

(2010) Kevin E. Riley et al.   CHEMICAL REVIEWS

A Reliable Docking/Scoring Scheme Based on the Semiempirical Quantum Mechanical PM6-DH2 Method Accurately Covering Dispersion and H-Bonding: HIV-1 Protease with 22 Ligands

(2010) Jindřich Fanfrlík et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Tetraiodobenzimidazoles are potent inhibitors of protein kinase CK2

(2009) Alessandra Gianoncelli et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Fluorine Bonding — How Does It Work In Protein−Ligand Interactions?

(2009) Peng Zhou et al.   Journal of Chemical Information and Modeling

Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes

(2009) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Halogen BondingA Novel Interaction for Rational Drug Design?

(2009) Yunxiang Lu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Halogen–water–hydrogen bridges in biomolecules

(2009) Peng Zhou et al.   JOURNAL OF STRUCTURAL BIOLOGY

Halogen bonds as orthogonal molecular interactions to hydrogen bonds

(2009) Andrea Regier Voth et al.   Nature Chemistry

The Many Roles for Fluorine in Medicinal Chemistry

(2008) William K. Hagmann   JOURNAL OF MEDICINAL CHEMISTRY

Halogenated ligands and their interactions with amino acids: Implications for structure–activity and structure–toxicity relationships

(2008) Sandhya Kortagere et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Application of the PM6 method to modeling proteins

(2008) James J. P. Stewart   JOURNAL OF MOLECULAR MODELING

Expansion of the σ-hole concept

(2008) Jane S. Murray et al.   JOURNAL OF MOLECULAR MODELING

Structural features underlying selective inhibition of protein kinase CK2 by ATP site-directed tetrabromo-2-benzotriazole

(2002) Roberto Battistutta et al.   PROTEIN SCIENCE