[C5MD00499C-(cit1)/*[position()=1]]
via crossref
|
Halogen bonding: the σ-hole
Timothy Clark, Matthias Hennemann, Jane S. Murray, Peter Politzer
2006
Journal of Molecular Modeling
doi:10.1007/s00894-006-0130-2
pmid:16927107
|
|
[C5MD00499C-(cit2)/*[position()=1]]
via crossref
|
Halogen bonding and other σ-hole interactions: a perspective
Peter Politzer, Jane S. Murray, Timothy Clark
2013
Physical Chemistry, Chemical Physics - PCCP
doi:10.1039/c3cp00054k
pmid:23450152
|
|
[C5MD00499C-(cit3)/*[position()=1]]
via crossref
|
Definition of the halogen bond (IUPAC Recommendations 2013)
Gautam R. Desiraju, P. Shing Ho, Lars Kloo, Anthony C. Legon, Roberto Marquardt, Pierangelo Metrangolo, Peter Politzer, Giuseppe Resnati (+ more)
2013
Pure and Applied Chemistry
doi:10.1351/pac-rec-12-05-10
|
web.archive.org [PDF]
|
[C5MD00499C-(cit4)/*[position()=1]]
via crossref
|
Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology
Rainer Wilcken, Markus O. Zimmermann, Andreas Lange, Andreas C. Joerger, Frank M. Boeckler
2013
Journal of Medicinal Chemistry
doi:10.1021/jm3012068
pmid:23145854
|
web.archive.org [PDF]
|
[C5MD00499C-(cit5)/*[position()=1]]
via crossref
|
Halogen-enriched fragment libraries as chemical probes for harnessing halogen bonding in fragment-based lead discovery
Markus O Zimmermann, Andreas Lange, Rainer Wilcken, Markus B Cieslik, Thomas E Exner, Andreas C Joerger, Pierre Koch, Frank M Boeckler
2014
Future Medicinal Chemistry
doi:10.4155/fmc.14.20
pmid:24895892
|
|
[C5MD00499C-(cit6)/*[position()=1]]
via crossref
|
The Role of Halogen Bonding in Inhibitor Recognition and Binding by Protein Kinases
Voth Andrea, Ho P.
2007
Current Topics in Medicinal Chemistry
doi:10.2174/156802607781696846
pmid:17692024
|
|
[C5MD00499C-(cit7)/*[position()=1]]
via crossref
|
Specific CLK Inhibitors from a Novel Chemotype for Regulation of Alternative Splicing
Oleg Fedorov, Kilian Huber, Andreas Eisenreich, Panagis Filippakopoulos, Oliver King, Alex N. Bullock, Damian Szklarczyk, Lars J. Jensen (+ more)
2011
Chemistry and Biology
doi:10.1016/j.chembiol.2010.11.009
pmcid:PMC3145970
pmid:21276940
|
web.archive.org [PDF]
|
[C5MD00499C-(cit8)/*[position()=1]]
via crossref
|
Halogen Bonding at the Active Sites of Human Cathepsin L and MEK1 Kinase: Efficient Interactions in Different Environments
Leo A. Hardegger, Bernd Kuhn, Beat Spinnler, Lilli Anselm, Robert Ecabert, Martine Stihle, Bernard Gsell, Ralf Thoma (+ more)
2011
ChemMedChem
doi:10.1002/cmdc.201100353
pmid:21898833
|
|
[C5MD00499C-(cit9)/*[position()=1]]
via crossref
|
Modulation of Aldose Reductase Inhibition by Halogen Bond Tuning
Jindřich Fanfrlík, Michal Kolář, Martin Kamlar, David Hurný, Francesc X. Ruiz, Alexandra Cousido-Siah, André Mitschler, Jan Řezáč (+ more)
2013
ACS Chemical Biology
doi:10.1021/cb400526n
pmid:23988122
|
|
[C5MD00499C-(cit10)/*[position()=1]]
via crossref
|
The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition
Jindřich Fanfrlík, Francesc X. Ruiz, Aneta Kadlčíková, Jan Řezáč, Alexandra Cousido-Siah, André Mitschler, Susanta Haldar, Martin Lepšík (+ more)
2015
ACS Chemical Biology
doi:10.1021/acschembio.5b00151
pmid:25919404
|
|
[C5MD00499C-(cit11)/*[position()=1]]
via crossref
|
Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant p53
Rainer Wilcken, Xiangrui Liu, Markus O. Zimmermann, Trevor J. Rutherford, Alan R. Fersht, Andreas C. Joerger, Frank M. Boeckler
2012
Journal of the American Chemical Society
doi:10.1021/ja301056a
pmcid:PMC3789257
pmid:22439615
|
|
[C5MD00499C-(cit12)/*[position()=1]]
via crossref
|
Using halogen bonds to address the protein backbone: a systematic evaluation
Rainer Wilcken, Markus O. Zimmermann, Andreas Lange, Stefan Zahn, Frank M. Boeckler
2012
Journal of Computer-Aided Molecular Design
doi:10.1007/s10822-012-9592-8
pmid:22865255
|
|
[C5MD00499C-(cit13)/*[position()=1]]
via crossref
|
Addressing Methionine in Molecular Design through Directed Sulfur–Halogen Bonds
Rainer Wilcken, Markus O. Zimmermann, Andreas Lange, Stefan Zahn, Barbara Kirchner, Frank M. Boeckler
2011
Journal of Chemical Theory and Computation
doi:10.1021/ct200245e
pmid:26606498
|
|
[C5MD00499C-(cit14)/*[position()=1]]
via crossref
|
Targeting Histidine Side Chains in Molecular Design through Nitrogen–Halogen Bonds
Andreas Lange, Markus O. Zimmermann, Rainer Wilcken, Stefan Zahn, Frank M. Boeckler
2013
Journal of Chemical Information and Modeling
doi:10.1021/ci4004305
pmid:24127844
|
|
[C5MD00499C-(cit15)/*[position()=1]]
via crossref
|
Evaluating the Potential of Halogen Bonding in Molecular Design: Automated Scaffold Decoration Using the New Scoring Function XBScore
Markus O. Zimmermann, Andreas Lange, Frank M. Boeckler
2015
Journal of Chemical Information and Modeling
doi:10.1021/ci5007118
pmid:25654403
|
|
[C5MD00499C-(cit16)/*[position()=1]]
via crossref
|
Halogen bonds as orthogonal molecular interactions to hydrogen bonds
Andrea Regier Voth, Patricia Khuu, Keita Oishi, P. Shing Ho
2009
Nature Chemistry
doi:10.1038/nchem.112
pmid:21378804
|
web.archive.org [PDF]
|
[C5MD00499C-(cit17)/*[position()=1]]
via crossref
|
The protein data bank: A computer-based archival file for macromolecular structures
Frances C. Bernstein, Thomas F. Koetzle, Graheme J.B. Williams, Edgar F. Meyer, Michael D. Brice, John R. Rodgers, Olga Kennard, Takehiko Shimanouchi (+ more)
1977
Journal of Molecular Biology
doi:10.1016/s0022-2836(77)80200-3
pmid:875032
|
|
[C5MD00499C-(cit18)/*[position()=1]]
via crossref
|
ATP-directed capture of bioactive herbal-based medicine on human tRNA synthetase
Huihao Zhou, Litao Sun, Xiang-Lei Yang, Paul Schimmel
2012
Nature
doi:10.1038/nature11774
pmcid:PMC3569068
pmid:23263184
|
web.archive.org [PDF]
|
[C5MD00499C-(cit19)/*[position()=1]]
via crossref
|
X-Ray Structures of the LXRα LBD in Its Homodimeric Form and Implications for Heterodimer Signaling
Xavier Fradera, Diep Vu, Olaf Nimz, Robert Skene, David Hosfield, Robert Wynands, Andrew J. Cooke, Anders Haunsø (+ more)
2010
Journal of Molecular Biology
doi:10.1016/j.jmb.2010.04.005
pmid:20382159
|
|
[C5MD00499C-(cit20)/*[position()=1]]
via crossref
|
Crystal structure of the purine nucleoside phosphorylase (PNP) from Cellulomonas sp. and its implication for the mechanism of trimeric PNPs
Jan Tebbe, Agnieszka Bzowska, Beata Wielgus-Kutrowska, Werner Schröder, Zygmunt Kazimierczuk, David Shugar, Wolfram Saenger, Gertraud Koellner
1999
Journal of Molecular Biology
doi:10.1006/jmbi.1999.3327
pmid:10600382
|
|
[C5MD00499C-(cit21)/*[position()=1]]
via crossref
|
Discovery of Novel P1 Groups for Coagulation Factor VIIa Inhibition Using Fragment-Based Screening
Daniel L. Cheney, Jeffrey M. Bozarth, William J. Metzler, Paul E. Morin, Luciano Mueller, John A. Newitt, Alexandra H. Nirschl, Alan R. Rendina (+ more)
2015
Journal of Medicinal Chemistry
doi:10.1021/jm501982k
pmid:25764119
|
|
[C5MD00499C-(cit22)/*[position()=1]]
via crossref
|
Rational Redesign of the 4-Chlorobenzoate Binding Site of 4-Chlorobenzoate: Coenzyme A Ligase for Expanded Substrate Range†,‡,§
Rui Wu, Albert S. Reger, Jian Cao, Andrew M. Gulick, Debra Dunaway-Mariano
2007
Biochemistry
doi:10.1021/bi701609w
pmcid:PMC4710512
pmid:18027984
|
web.archive.org [PDF]
|
[C5MD00499C-(cit23)/*[position()=1]]
via crossref
|
Discovery of the Novel Antithrombotic Agent 5-Chloro-N-({(5S)-2-oxo-3- [4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene- 2-carboxamide (BAY 59-7939): An Oral, Direct Factor Xa Inhibitor
Susanne Roehrig, Alexander Straub, Jens Pohlmann, Thomas Lampe, Josef Pernerstorfer, Karl-Heinz Schlemmer, Peter Reinemer, Elisabeth Perzborn
2005
Journal of Medicinal Chemistry
doi:10.1021/jm050101d
pmid:16161994
|
web.archive.org [PDF]
|
[C5MD00499C-(cit24)/*[position()=1]]
via crossref
|
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
Florian Weigend, Reinhart Ahlrichs
2005
Physical Chemistry, Chemical Physics - PCCP
doi:10.1039/b508541a
pmid:16240044
|
|
[C5MD00499C-(cit25)/*[position()=1]]
via crossref
|
Electronic structure calculations on workstation computers: The program system turbomole
Reinhart Ahlrichs, Michael Bär, Marco Häser, Hans Horn, Christoph Kölmel
1989
Chemical Physics Letters
doi:10.1016/0009-2614(89)85118-8
|
|
[C5MD00499C-(cit27)/*[position()=1]]
via crossref
|
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16–18 elements
Kirk A. Peterson, Detlev Figgen, Erich Goll, Hermann Stoll, Michael Dolg
2003
Journal of Chemical Physics
doi:10.1063/1.1622924
|
web.archive.org [PDF]
|
[C5MD00499C-(cit28)/*[position()=1]]
via crossref
|
Use of approximate integrals in ab initio theory. An application in MP2 energy calculations
Martin Feyereisen, George Fitzgerald, Andrew Komornicki
1993
Chemical Physics Letters
doi:10.1016/0009-2614(93)87156-w
|
|
[C5MD00499C-(cit29)/*[position()=1]]
via crossref
|
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
Florian Weigend, Marco Häser, Holger Patzelt, Reinhart Ahlrichs
1998
Chemical Physics Letters
doi:10.1016/s0009-2614(98)00862-8
|
|
[C5MD00499C-(cit30)/*[position()=1]]
via crossref
|
Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core–valence and quintuple-ζ basis sets for H to Ar and QZVPP basis sets for Li to Kr
Christof Hättig
2005
Physical Chemistry, Chemical Physics - PCCP
doi:10.1039/b415208e
|
|
[C5MD00499C-(cit31)/*[position()=1]]
via crossref
|
Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure
E.J. Baerends, D.E. Ellis, P. Ros
1973
Chemical Physics
doi:10.1016/0301-0104(73)80059-x
|
|