A knowledge-based halogen bonding scoring function for predicting protein-ligand interactions

Noncovalent interactions in halogenated ionic liquids: theoretical study and crystallographic implications

(2013) Haiying Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen bonding and other σ-hole interactions: a perspective

(2013) Peter Politzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Plugging the explicit σ-holes in molecular docking

(2012) Michal Kolář et al.   CHEMICAL COMMUNICATIONS

Mutual Influence between Halogen Bonds and Cation-π Interactions: A Theoretical Study

(2012) Yunxiang Lu  et al.   CHEMPHYSCHEM

Halogen bonding for rational drug design and new drug discovery

(2012) Yunxiang Lu et al.   Expert Opinion on Drug Discovery

Scalable Anisotropic Shape and Electrostatic Models for Biological Bromine Halogen Bonds

(2012) Megan Carter et al.   Journal of Chemical Theory and Computation

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

Treatment of Halogen Bonding in the OPLS-AA Force Field: Application to Potent Anti-HIV Agents

(2012) William L. Jorgensen et al.   Journal of Chemical Theory and Computation

Molecular mechanical perspective on halogen bonding

(2012) Mahmoud A. A. Ibrahim   JOURNAL OF MOLECULAR MODELING

Energetic Effects between Halogen Bonds and Anion-π or Lone Pair-π Interactions: A Theoretical Study

(2012) Yunxiang Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Interplay between halogen bonds and π–π stacking interactions: CSD search and theoretical study

(2012) Haiying Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen bonding in halocarbon–protein complexes: a structural survey

(2011) Emilio Parisini et al.   CHEMICAL SOCIETY REVIEWS

Knowledge-Based Scoring Functions in Drug Design: 3. A Two-Dimensional Knowledge-Based Hydrogen-Bonding Potential for the Prediction of Protein–Ligand Interactions

(2011) Mingyue Zheng et al.   Journal of Chemical Information and Modeling

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

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

Halogen bonding in ligand–receptor systems in the framework of classical force fields

(2011) Stefano Rendine et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Directional Weak Intermolecular Interactions: σ-Hole Bonding

(2010) Jane S. Murray et al.   AUSTRALIAN JOURNAL OF CHEMISTRY

Halogen bonding: a general route in anion recognition and coordination

(2010) Gabriella Cavallo et al.   CHEMICAL SOCIETY REVIEWS

Halogen Atoms in the Modern Medicinal Chemistry: Hints for the Drug Design

(2010) Marcelo Hernandes et al.   CURRENT DRUG TARGETS

Drug profiling: knowing where it hits

(2010) Alejandro Merino et al.   DRUG DISCOVERY TODAY

A Medicinal Chemist’s Guide to Molecular Interactions

(2010) Caterina Bissantz et al.   JOURNAL OF MEDICINAL CHEMISTRY

The halogen bond: an interim perspective

(2010) Anthony C. Legon   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonbonding interactions of organic halogens in biological systems: implications for drug discovery and biomolecular design

(2010) Yunxiang Lu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen bonding: an electrostatically-driven highly directional noncovalent interaction

(2010) Peter Politzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen bonding in metal–organic–supramolecular networks

(2009) Roberta Bertani et al.   COORDINATION CHEMISTRY REVIEWS

Comparative Assessment of Scoring Functions on a Diverse Test Set

(2009) Tiejun Cheng et al.   Journal of Chemical Information and Modeling

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Halogen BondingA Novel Interaction for Rational Drug Design?

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

Halogen bonds as orthogonal molecular interactions to hydrogen bonds

(2009) Andrea Regier Voth et al.   Nature Chemistry

DOCK 6: Combining techniques to model RNA-small molecule complexes

(2009) P. T. Lang et al.   RNA

Expansion of the σ-hole concept

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

CHEMISTRY: Halogen Versus Hydrogen

(2008) P. Metrangolo et al.   SCIENCE