qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron density maps

Gydo C.P. van Zundert; Brandi M. Hudson; Daniel A. Keedy; Rasmus Fonseca; Amelie Heliou; Pooja Suresh; Kenneth Borrelli; Tyler Day; James S. Fraser; Henry van den Bedem

doi:10.1101/253419

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qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron density maps

Gydo C.P. van Zundert, View ORCID ProfileBrandi M. Hudson, View ORCID ProfileDaniel A. Keedy, View ORCID ProfileRasmus Fonseca, Amelie Heliou, Pooja Suresh, Kenneth Borrelli, View ORCID ProfileTyler Day, View ORCID ProfileJames S. Fraser, View ORCID ProfileHenry van den Bedem

doi: https://doi.org/10.1101/253419

Gydo C.P. van Zundert

1Schrödinger, New York, NY 10036, USA

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Brandi M. Hudson

2Department of Bioengineering and Therapeutic Sciences, UCSF, San Francisco, CA 94158, USA

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Daniel A. Keedy

2Department of Bioengineering and Therapeutic Sciences, UCSF, San Francisco, CA 94158, USA

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Rasmus Fonseca

3Department of Molecular and Cellular Physiology, Stanford University, Stanford, CA 94305, USA.

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Amelie Heliou

4LIX, Ecole Polytechnique, CNRS, INRIA, Université Paris-Saclay, 91128, Palaiseau, France.

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Pooja Suresh

2Department of Bioengineering and Therapeutic Sciences, UCSF, San Francisco, CA 94158, USA

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Kenneth Borrelli

1Schrödinger, New York, NY 10036, USA

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Tyler Day

1Schrödinger, New York, NY 10036, USA

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James S. Fraser

2Department of Bioengineering and Therapeutic Sciences, UCSF, San Francisco, CA 94158, USA

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Henry van den Bedem

5SLAC National Accelerator Laboratory, Stanford University, Menlo Park, CA 94025 USA

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For correspondence: vdbedem@stanford.edu

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Posted January 25, 2018.

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qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron density maps

Gydo C.P. van Zundert, Brandi M. Hudson, Daniel A. Keedy, Rasmus Fonseca, Amelie Heliou, Pooja Suresh, Kenneth Borrelli, Tyler Day, James S. Fraser, Henry van den Bedem

bioRxiv 253419; doi: https://doi.org/10.1101/253419

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qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron density maps

Gydo C.P. van Zundert, Brandi M. Hudson, Daniel A. Keedy, Rasmus Fonseca, Amelie Heliou, Pooja Suresh, Kenneth Borrelli, Tyler Day, James S. Fraser, Henry van den Bedem

bioRxiv 253419; doi: https://doi.org/10.1101/253419

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