The Significance of Halogen Bonding in Ligand–Receptor Interactions: The Lesson Learned from Molecular Dynamic Simulations of the D4 Receptor

Halogen bonding in halocarbon-protein complexes and computational tools for rational drug design

(2019) Paulo J. Costa et al.   Expert Opinion on Drug Discovery

Amino Acid Hot Spots of Halogen Bonding: A Combined Theoretical and Experimental Case Study of the 5-HT7 Receptor

(2018) Rafał Kurczab et al.   JOURNAL OF MEDICINAL CHEMISTRY

Exploring Halogen Bonds in 5-Hydroxytryptamine 2B Receptor–Ligand Interactions

(2018) Yu Zhou et al.   ACS Medicinal Chemistry Letters

Return of D4 Dopamine Receptor Antagonists in Drug Discovery

(2017) Craig W. Lindsley et al.   JOURNAL OF MEDICINAL CHEMISTRY

Looking Back, Looking Forward at Halogen Bonding in Drug Discovery

(2017) Lois Mendez et al.   MOLECULES

D4dopamine receptor high-resolution structures enable the discovery of selective agonists

(2017) Sheng Wang et al.   SCIENCE

The evaluation of QM/MM-driven molecular docking combined with MM/GBSA calculations as a halogen-bond scoring strategy

(2017) Rafał Kurczab   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Inhibition of Dopamine Receptor D4 Impedes Autophagic Flux, Proliferation, and Survival of Glioblastoma Stem Cells

(2016) Sonam Dolma et al.   CANCER CELL

Computer Modeling of Halogen Bonds and Other σ-Hole Interactions

(2016) Michal H. Kolář et al.   CHEMICAL REVIEWS

Halogen bonding in biological context: a computational study of D2 dopamine receptor

(2016) Adriano M. Luchi et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Validation of an improved scale for rating l-DOPA-induced dyskinesia in the mouse and effects of specific dopamine receptor antagonists

(2016) Irene Sebastianutto et al.   NEUROBIOLOGY OF DISEASE

Dopamine D4 Receptor Antagonists for the Treatment of Cocaine Use Disorders

(2015) Jack Bergman et al.   CNS & Neurological Disorders-Drug Targets

Generic GPCR residue numbers – aligning topology maps while minding the gaps

(2015) Vignir Isberg et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Molecular dynamics simulation of halogen bonding mimics experimental data for cathepsin L inhibition

(2014) Cristian Celis-Barros et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Dopamine Deficiency Contributes to Early Visual Dysfunction in a Rodent Model of Type 1 Diabetes

(2014) Moe H. Aung et al.   JOURNAL OF NEUROSCIENCE

Cell-Based Medicinal Chemistry Optimization of High-Throughput Screening (HTS) Hits for Orally Active Antimalarials. Part 1: Challenges in Potency and Absorption, Distribution, Metabolism, Excretion/Pharmacokinetics (ADME/PK)

(2013) Arnab K. Chatterjee   JOURNAL OF MEDICINAL CHEMISTRY

Plugging the explicit σ-holes in molecular docking

(2012) Michal Kolář et al.   CHEMICAL COMMUNICATIONS

Halogen bonding at work: recent applications in synthetic chemistry and materials science

(2012) Franck Meyer et al.   CRYSTENGCOMM

Scalable Anisotropic Shape and Electrostatic Models for Biological Bromine Halogen Bonds

(2012) Megan Carter 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

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

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

Molecular mechanical study of halogen bonding in drug discovery

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

OPM database and PPM web server: resources for positioning of proteins in membranes

(2011) Mikhail A. Lomize et al.   NUCLEIC ACIDS RESEARCH

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

(2010) Marcelo Hernandes et al.   CURRENT DRUG TARGETS

Transmembrane Segment Five Serines of the D4 Dopamine Receptor Uniquely Influence the Interactions of Dopamine, Norepinephrine, and Ro10-4548

(2010) D. F. Cummings et al.   JOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS

Histidine 6.55 Is a Major Determinant of Ligand-Biased Signaling in Dopamine D2L Receptor

(2010) N. Tschammer et al.   MOLECULAR PHARMACOLOGY

Halogen bonding: an electrostatically-driven highly directional noncovalent interaction

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