Halogen bonding in medicinal chemistry: from observation to prediction

The Halogen Bond

(2016) Gabriella Cavallo et al.   CHEMICAL REVIEWS

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

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

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

Computational Tools To Model Halogen Bonds in Medicinal Chemistry

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

On The Nature of the Halogen Bond

(2014) Changwei Wang et al.   Journal of Chemical Theory and Computation

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

Definition of the halogen bond (IUPAC Recommendations 2013)

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

Plugging the explicit σ-holes in molecular docking

(2012) Michal Kolář et al.   CHEMICAL COMMUNICATIONS

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

Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology

(2012) Rainer Wilcken et al.   JOURNAL OF MEDICINAL CHEMISTRY

Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant p53

(2012) Rainer Wilcken et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Halogen bonding (X-bonding): A biological perspective

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

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 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