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

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

A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions

(2015) Zhuo Yang et al.   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

Pharmacophore and Binding Analysis of Known and Novel B-RAF Kinase Inhibitors

(2014) F. Baska et al.   CURRENT MEDICINAL CHEMISTRY

Drug repositioning by structure-based virtual screening

(2013) Dik-Lung Ma et al.   CHEMICAL SOCIETY REVIEWS

Computational Drug Repositioning: From Data to Therapeutics

(2013) M R Hurle et al.   CLINICAL PHARMACOLOGY & THERAPEUTICS

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

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

(2013) Yingtao Liu et al.   JOURNAL OF MOLECULAR MODELING

Challenges and opportunities of drug repositioning

(2013) Natalia Novac   TRENDS IN PHARMACOLOGICAL SCIENCES

The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design

(2013) Martin Lepšík et al.   ChemPlusChem

Transcriptional data: a new gateway to drug repositioning?

(2012) Francesco Iorio et al.   DRUG DISCOVERY TODAY

Halogen bonding for rational drug design and new drug discovery

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

Life Beyond Kinases: Structure-Based Discovery of Sorafenib as Nanomolar Antagonist of 5-HT Receptors

(2012) Xingyu Lin et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

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

Structure-based optimization of FDA-approved drug methylene blue as a c-myc G-quadruplex DNA stabilizer

(2011) Daniel Shiu-Hin Chan et al.   BIOCHIMIE

Old friends in new guise: repositioning of known drugs with structural bioinformatics

(2011) V. J. Haupt et al.   BRIEFINGS IN BIOINFORMATICS

Exploiting drug-disease relationships for computational drug repositioning

(2011) J. T. Dudley et al.   BRIEFINGS IN BIOINFORMATICS

Resistance to Selective BRAF Inhibition Can Be Mediated by Modest Upstream Pathway Activation

(2011) F. Su et al.   CANCER RESEARCH

Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution

(2010) Jeremy R. Greenwood et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

Gatekeeper Mutations Mediate Resistance to BRAF-Targeted Therapies

(2010) S. Whittaker et al.   Science Translational Medicine

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

Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity

(2008) J. Tsai et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA